1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]propan-1-one bromide

C38H38BrN3O4 — CID 155568618

IUPAC1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]propan-1-one bromide
SMILESCOc1ccc(C(=O)C[n+]2cn(CCC(=O)N3C[C@@H]4Cc5ccccc5[C@@H]4c4cccc(OC)c43)c3cc(C)c(C)cc32)cc1.[Br-]
InChIInChI=1S/C38H38N3O4.BrH/c1-24-18-32-33(19-25(24)2)40(22-34(42)26-12-14-29(44-3)15-13-26)23-39(32)17-16-36(43)41-21-28-20-27-8-5-6-9-30(27)37(28)31-10-7-11-35(45-4)38(31)41;/h5-15,18-19,23,28,37H,16-17,20-22H2,1-4H3;1H/q+1;/p-1/t28-,37+;/m0./s1
InChIKeyINFBIOSMABDMBJ-NCHDFGQJSA-M
MW680.64 g/mol
LogP3.19
Rot. Bonds8

About 1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]propan-1-one bromide

1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]propan-1-one bromide (PubChem CID 155568618) has the molecular formula C38H38BrN3O4 and a molecular weight of 680.64 g/mol. Its IUPAC name is 1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]propan-1-one bromide.

Molecular Properties

Compound Name1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]propan-1-one bromide
PubChem CID155568618
Molecular FormulaC38H38BrN3O4
Molecular Weight680.64 g/mol
Exact Mass679.20
IUPAC Name1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]propan-1-one bromide
SMILESCOc1ccc(C(=O)C[n+]2cn(CCC(=O)N3C[C@@H]4Cc5ccccc5[C@@H]4c4cccc(OC)c43)c3cc(C)c(C)cc32)cc1.[Br-]
InChIInChI=1S/C38H38N3O4.BrH/c1-24-18-32-33(19-25(24)2)40(22-34(42)26-12-14-29(44-3)15-13-26)23-39(32)17-16-36(43)41-21-28-20-27-8-5-6-9-30(27)37(28)31-10-7-11-35(45-4)38(31)41;/h5-15,18-19,23,28,37H,16-17,20-22H2,1-4H3;1H/q+1;/p-1/t28-,37+;/m0./s1
InChIKeyINFBIOSMABDMBJ-NCHDFGQJSA-M
XLogP3.19
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.64
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]propan-1-one bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]propan-1-one bromide?
The IUPAC name of 1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]propan-1-one bromide (CID 155568618) is 1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]propan-1-one bromide.
What is the SMILES notation for 1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]propan-1-one bromide?
The canonical SMILES for 1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]propan-1-one bromide is COc1ccc(C(=O)C[n+]2cn(CCC(=O)N3C[C@@H]4Cc5ccccc5[C@@H]4c4cccc(OC)c43)c3cc(C)c(C)cc32)cc1.[Br-].
What is the InChIKey of 1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]propan-1-one bromide?
The InChIKey is INFBIOSMABDMBJ-NCHDFGQJSA-M. The full InChI is InChI=1S/C38H38N3O4.BrH/c1-24-18-32-33(19-25(24)2)40(22-34(42)26-12-14-29(44-3)15-13-26)23-39(32)17-16-36(43)41-21-28-20-27-8-5-6-9-30(27)37(28)31-10-7-11-35(45-4)38(31)41;/h5-15,18-19,23,28,37H,16-17,20-22H2,1-4H3;1H/q+1;/p-1/t28-,37+;/m0./s1.
What are the key properties of 1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]propan-1-one bromide?
1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]propan-1-one bromide has a molecular weight of 680.64 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]propan-1-one bromide is sourced from PubChem (CID 155568618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).