21H,23H-Porphine-2,18-dipropanoic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-, hydrochloride (1:2)

CAS Number: 17696-69-4

Structure Viewer

Loading molecule structure...

Open the 3D tab to load the molecule viewer

CC(C(/C(/N1)=C/C(C(C)=C2C(C)O)=N/C2=C2)=C(C)/C1=C/C(C(C)=C1CCC(O)=O)=N/C1=C\c1c(CCC(O)=O)c(C)c2[nH]1)O.Cl.Cl

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

HCl.HCl.C34H38N4O6

Molecular Weight

598.698

Drug-likeness

-0.64833

CAS

17696-69-4

InChI key

QCLJGYHFHNRFIL-UHFFFAOYSA-N

SMILES

CC(C(/C(/N1)=C/C(C(C)=C2C(C)O)=N/C2=C2)=C(C)/C1=C/C(C(C)=C1CCC(O)=O)=N/C1=C\c1c(CCC(O)=O)c(C)c2[nH]1)O.Cl.Cl

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	17696-69-4
Molecule Name	21H,23H-Porphine-2,18-dipropanoic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-, hydrochloride (1:2)
Molecular Formula	HCl.HCl.C34H38N4O6
SMILES	CC(C(/C(/N1)=C/C(C(C)=C2C(C)O)=N/C2=C2)=C(C)/C1=C/C(C(C)=C1CCC(O)=O)=N/C1=C\c1c(CCC(O)=O)c(C)c2[nH]1)O.Cl.Cl
InChI	InChI=1S/C34H38N4O6.2ClH/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;;/h11-14,19-20,36-37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);2*1H
InChI Key	QCLJGYHFHNRFIL-UHFFFAOYSA-N
CanonicalSyTyLFy	2d6559e96ace61c5
TotalMolweight	671.62
Molecular Weight	598.698
MonoisotopicMass	598.279136
CLogP	3.353
CLogS	-5.434
H Acceptors	10
H Donors	6
TotalSurfaceArea	448.33
Relative PSA	0.28316
PolarSurfaceArea	167.6
Drug-likeness	-0.64833
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.36364
Molecula Flexibility	0.24891
Molecular Complexity	1.0107
Fragments	3
Non HAtoms	44
NonCHAtoms	10
Electronegative Atoms	10
StereoCenters	2
Rotatable Bond	8
Rings Closures	5
Small Rings	4
Aromatic Rings	1
Aromatic Atoms	5
Sp3Atoms	16
Aromatic Nitrogens	1
BasicNitrogens	2
AcidicOxygens	2
StereoCon	unknown chirality

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784	ChemrytIQ
100-45-8	none	none	high	C7H9N	107.155	-10.018	ChemrytIQ
1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412	ChemrytIQ
10002-97-8	none	none	none	C18H30O2	278.434	0.24997	ChemrytIQ
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679	ChemrytIQ
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
100-06-1	none	none	none	C9H10O2	150.176	-1.6836	ChemrytIQ
1000-63-1	none	none	high	C8H18O	130.23	-19.78	ChemrytIQ
1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124	ChemrytIQ
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412	ChemrytIQ
1000160-75-7	none	none	low	C14H17O2BS	260.164	-20.35	ChemrytIQ
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574	ChemrytIQ
10-35-5	none	none	none	C4H6O2BrF	184.992	-23.473	ChemrytIQ
1000018-70-1	none	none	none	C15H18N2O6	322.316	-6.5762	ChemrytIQ
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611	ChemrytIQ
100-48-1	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859	ChemrytIQ
1000018-56-3	none	none	none	C7H4N3O2Br	242.032	-0.39052	ChemrytIQ
100007-55-4	none	none	none	C35H39O19	763.676	-1.2907	ChemrytIQ
1000269-68-0	none	none	none	C14H24N4	248.373	0.99367	ChemrytIQ
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100-65-2	high	none	none	C6H7NO	109.128	-1.548	ChemrytIQ
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986	ChemrytIQ
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244	ChemrytIQ
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242	ChemrytIQ
1000025-92-2	none	none	none	C20H16N2O2	316.359	-6.3825	ChemrytIQ
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989	ChemrytIQ
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157	ChemrytIQ
1000339-36-5	none	none	none	C16H19NO3S	305.397	-3.4866	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
100-10-7	none	high	high	C9H11NO	149.192	-1.8715	ChemrytIQ
100-27-6	low	none	none	C8H9NO3	167.163	-9.2735	ChemrytIQ
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988	ChemrytIQ
1000269-66-8	none	none	none	C12H20N4	220.319	0.5423	ChemrytIQ
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179	ChemrytIQ
100-87-8	none	none	none	C7H8O3S	172.204	-10.732	ChemrytIQ
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775	ChemrytIQ
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677	ChemrytIQ
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301	ChemrytIQ
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063	ChemrytIQ
100-99-2	none	none	low	C12H27Al	198.328	-22.009	ChemrytIQ
100012-49-5	none	none	none	C10H2O4Br4	505.738	-8.4981	ChemrytIQ
1000018-25-6	none	none	none	C13H24N2O6S	336.408	-32.405	ChemrytIQ
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079	ChemrytIQ
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365	ChemrytIQ
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197	ChemrytIQ
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976	ChemrytIQ
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299	ChemrytIQ
100-95-8	none	none	none	Cl.C23H41N2O	361.592	-17.647	ChemrytIQ
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249	ChemrytIQ
100004-80-6	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
1000018-10-9	none	none	none	C7H8N2OBr2	295.962	-5.2121	ChemrytIQ
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575	ChemrytIQ
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714	ChemrytIQ
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761	ChemrytIQ