Benzoxazolium, 5-benzoyl-2-[3-(5-benzoyl-3-ethyl-2(3H)-benzoxazolylidene)-1-propen-1-yl]-3-ethyl-, iodide (1:1)

CAS Number: 71130-10-4

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CCN1c(cc(cc2)C(c3ccccc3)=O)c2OC1=CC=Cc1[n+](CC)c(cc(cc2)C(c3ccccc3)=O)c2o1.[I-]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

I.C35H29N2O4

Molecular Weight

541.625

Drug-likeness

1.6919

CAS

71130-10-4

InChI key

BIUQFXFBJGADRM-UHFFFAOYSA-M

SMILES

CCN1c(cc(cc2)C(c3ccccc3)=O)c2OC1=CC=Cc1[n+](CC)c(cc(cc2)C(c3ccccc3)=O)c2o1.[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	71130-10-4
Molecule Name	Benzoxazolium, 5-benzoyl-2-[3-(5-benzoyl-3-ethyl-2(3H)-benzoxazolylidene)-1-propen-1-yl]-3-ethyl-, iodide (1:1)
Molecular Formula	I.C35H29N2O4
SMILES	CCN1c(cc(cc2)C(c3ccccc3)=O)c2OC1=CC=Cc1[n+](CC)c(cc(cc2)C(c3ccccc3)=O)c2o1.[I-]
InChI	InChI=1S/C35H29N2O4.HI/c1-3-36-28-22-26(34(38)24-12-7-5-8-13-24)18-20-30(28)40-32(36)16-11-17-33-37(4-2)29-23-27(19-21-31(29)41-33)35(39)25-14-9-6-10-15-25;/h5-23H,3-4H2,1-2H3;1H/q+1;/p-1
InChI Key	BIUQFXFBJGADRM-UHFFFAOYSA-M
CanonicalSyTyLFy	cb7a23214f41fb3a
TotalMolweight	668.525
Molecular Weight	541.625
MonoisotopicMass	541.212733
CLogP	3.3428
CLogS	-9.645
H Acceptors	6
TotalSurfaceArea	419.68
Relative PSA	0.13463
PolarSurfaceArea	63.63
Drug-likeness	1.6919
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	tert. immonium
Shape Index	0.56098
Molecula Flexibility	0.32716
Molecular Complexity	0.92768
Fragments	2
Non HAtoms	41
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	8
Rings Closures	6
Small Rings	6
Aromatic Rings	5
Aromatic Atoms	27
Sp3Atoms	6
Symmetricatoms	4
Aromatic Nitrogens	1

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
100011-00-5	none	none	none	C15H24O2	236.354	-18.044	ChemrytIQ
10002-97-8	none	none	none	C18H30O2	278.434	0.24997	ChemrytIQ
100009-88-9	none	none	none	C18H45N7	359.604	-4.1108	ChemrytIQ
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315	ChemrytIQ
100-76-5	none	none	high	C7H13N	111.187	3.5517	ChemrytIQ
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611	ChemrytIQ
1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989	ChemrytIQ
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385	ChemrytIQ
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574	ChemrytIQ
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389	ChemrytIQ
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969	ChemrytIQ
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408	ChemrytIQ
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771	ChemrytIQ
1000166-63-1	none	high	none	C20H23N8O2Br	487.361	-0.90793	ChemrytIQ
017257-81-7	none	none	none	C6H10O2	114.143	0.9106	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51	ChemrytIQ
1000017-98-0	none	none	none	C8H4N2O2BrCl	275.489	-2.5326	ChemrytIQ
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76	ChemrytIQ
100-52-7	high	high	high	C7H6O	106.124	-4.225	ChemrytIQ
1000-63-1	none	none	high	C8H18O	130.23	-19.78	ChemrytIQ
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814	ChemrytIQ
100-91-4	none	none	high	C17H25NO3	291.39	3.3475	ChemrytIQ
1000152-84-0	none	none	none	C6H2NBr2F3	304.891	-10.75	ChemrytIQ
100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788	ChemrytIQ
100-10-7	none	high	high	C9H11NO	149.192	-1.8715	ChemrytIQ
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133	ChemrytIQ
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046	ChemrytIQ
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679	ChemrytIQ
1000-87-9	none	none	none	C7H12	96.1723	-2.6557	ChemrytIQ
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509	ChemrytIQ
100-09-4	none	none	none	C8H8O3	152.149	-1.597	ChemrytIQ
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503	ChemrytIQ
100021-85-0	none	high	high	H3O4P.C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874	ChemrytIQ
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531	ChemrytIQ
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759	ChemrytIQ
100-87-8	none	none	none	C7H8O3S	172.204	-10.732	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
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100-61-8	high	none	none	C7H9N	107.155	-0.23765	ChemrytIQ
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100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545	ChemrytIQ
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1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264	ChemrytIQ
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100020-94-8	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
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100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ