1,5,10,14-Tetramethyl-7,16-diphenyl-1,5,10,14-tetraazatricyclo[14.2.2.2~7,10~]docosane-1,10-diium diiodide

CAS Number: 13073-14-8

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CN(CCC[N+](C)(CC1)CCC1(CN(C)CCC[N+](C)(CC1)CC2)c3ccccc3)CC12c1ccccc1.[I-].[I-]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

I.I.C34H54N4

Molecular Weight

518.831

Drug-likeness

4.9278

CAS

13073-14-8

InChI key

LGQIKBRIRFYMKI-UHFFFAOYSA-L

SMILES

CN(CCC[N+](C)(CC1)CCC1(CN(C)CCC[N+](C)(CC1)CC2)c3ccccc3)CC12c1ccccc1.[I-].[I-]

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	13073-14-8
Molecule Name	1,5,10,14-Tetramethyl-7,16-diphenyl-1,5,10,14-tetraazatricyclo[14.2.2.2~7,10~]docosane-1,10-diium diiodide
Molecular Formula	I.I.C34H54N4
SMILES	CN(CCC[N+](C)(CC1)CCC1(CN(C)CCC[N+](C)(CC1)CC2)c3ccccc3)CC12c1ccccc1.[I-].[I-]
InChI	InChI=1S/C34H54N4.2HI/c1-35-21-11-23-37(3)27-19-34(20-28-37,32-15-9-6-10-16-32)30-36(2)22-12-24-38(4)25-17-33(29-35,18-26-38)31-13-7-5-8-14-31;;/h5-10,13-16H,11-12,17-30H2,1-4H3;2*1H/q+2;;/p-2
InChI Key	LGQIKBRIRFYMKI-UHFFFAOYSA-L
CanonicalSyTyLFy	b97ba496c368a9e3
TotalMolweight	772.631
Molecular Weight	518.831
MonoisotopicMass	518.434846
CLogP	-2.0072
CLogS	-2.588
H Acceptors	4
TotalSurfaceArea	414.9
Relative PSA	-0.019619
PolarSurfaceArea	6.48
Drug-likeness	4.9278
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	quart. ammonium
Shape Index	0.47368
Molecula Flexibility	0.37467
Molecular Complexity	0.82494
Fragments	3
Non HAtoms	38
NonCHAtoms	4
Electronegative Atoms	4
Rotatable Bond	2
Rings Closures	5
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	26
Symmetricatoms	23
Amines	4
AlkylAmines	4
BasicNitrogens	2

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552	ChemrytIQ
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761	ChemrytIQ
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969	ChemrytIQ
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197	ChemrytIQ
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627	ChemrytIQ
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848	ChemrytIQ
10003-67-5	none	none	none	C33H62O6	554.849	-22.973	ChemrytIQ
1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986	ChemrytIQ
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087	ChemrytIQ
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275	ChemrytIQ
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244	ChemrytIQ
1000018-48-3	none	none	none	C12H15NO4S	269.32	1.5148	ChemrytIQ
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531	ChemrytIQ
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717	ChemrytIQ
1000017-97-9	none	none	none	C10H11N3O2	205.216	-1.3937	ChemrytIQ
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876	ChemrytIQ
100-51-6	high	high	high	C7H8O	108.14	-2.2456	ChemrytIQ
1000339-22-9	none	none	none	C8H5NO4F2	217.127	-8.0943	ChemrytIQ
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133	ChemrytIQ
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545	ChemrytIQ
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975	ChemrytIQ
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436	ChemrytIQ
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956	ChemrytIQ
100021-85-0	none	high	high	H3O4P.C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
1000018-25-6	none	none	none	C13H24N2O6S	336.408	-32.405	ChemrytIQ
100007-54-3	none	none	none	C28H30O13	574.533	-1.9839	ChemrytIQ
1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078	ChemrytIQ
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141	ChemrytIQ
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509	ChemrytIQ
1000025-59-1	none	none	none	C14H11O3Cl	262.691	-1.449	ChemrytIQ
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356	ChemrytIQ
1000017-94-6	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78	ChemrytIQ
100-21-0	high	none	high	C8H6O4	166.132	-1.8442	ChemrytIQ
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779	ChemrytIQ
1000018-44-9	none	none	none	C13H16N2O5	280.279	-2.3885	ChemrytIQ
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411	ChemrytIQ
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451	ChemrytIQ
1000068-42-7	none	none	none	C10H11NO3BrFS	324.169	-2.2263	ChemrytIQ
100033-59-8	none	none	none	C8H16N2	140.229	0.9406	ChemrytIQ
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925	ChemrytIQ
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76	ChemrytIQ
10002-97-8	none	none	none	C18H30O2	278.434	0.24997	ChemrytIQ
1000269-67-9	none	none	none	C13H22N4	234.346	0.99367	ChemrytIQ
100012-67-7	high	high	high	C12H12O5	236.222	-19.846	ChemrytIQ
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412	ChemrytIQ
100-70-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
1000068-25-6	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603	ChemrytIQ