1-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide

C41H37Br2N3O3 — CID 155562692

IUPAC1-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide
SMILESCOc1cccc2c1N(C(=O)CCn1c[n+](CC(=O)c3ccc4ccccc4c3)c3cc(C)c(C)cc31)C[C@@H]1Cc3ccc(Br)cc3[C@H]21.[Br-]
InChIInChI=1S/C41H37BrN3O3.BrH/c1-25-17-35-36(18-26(25)2)44(23-37(46)30-12-11-27-7-4-5-8-28(27)19-30)24-43(35)16-15-39(47)45-22-31-20-29-13-14-32(42)21-34(29)40(31)33-9-6-10-38(48-3)41(33)45;/h4-14,17-19,21,24,31,40H,15-16,20,22-23H2,1-3H3;1H/q+1;/p-1/t31-,40-;/m0./s1
InChIKeyFYUJMWJPTRKDPD-DMRRVDEESA-M
MW779.57 g/mol
LogP5.10
Rot. Bonds7

About 1-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide

1-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide (PubChem CID 155562692) has the molecular formula C41H37Br2N3O3 and a molecular weight of 779.57 g/mol. Its IUPAC name is 1-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide.

Molecular Properties

Compound Name1-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide
PubChem CID155562692
Molecular FormulaC41H37Br2N3O3
Molecular Weight779.57 g/mol
Exact Mass777.12
IUPAC Name1-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide
SMILESCOc1cccc2c1N(C(=O)CCn1c[n+](CC(=O)c3ccc4ccccc4c3)c3cc(C)c(C)cc31)C[C@@H]1Cc3ccc(Br)cc3[C@H]21.[Br-]
InChIInChI=1S/C41H37BrN3O3.BrH/c1-25-17-35-36(18-26(25)2)44(23-37(46)30-12-11-27-7-4-5-8-28(27)19-30)24-43(35)16-15-39(47)45-22-31-20-29-13-14-32(42)21-34(29)40(31)33-9-6-10-38(48-3)41(33)45;/h4-14,17-19,21,24,31,40H,15-16,20,22-23H2,1-3H3;1H/q+1;/p-1/t31-,40-;/m0./s1
InChIKeyFYUJMWJPTRKDPD-DMRRVDEESA-M
XLogP5.10
TPSA55.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.57
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-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)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide?
The IUPAC name of 1-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide (CID 155562692) is 1-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide.
What is the SMILES notation for 1-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide?
The canonical SMILES for 1-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide is COc1cccc2c1N(C(=O)CCn1c[n+](CC(=O)c3ccc4ccccc4c3)c3cc(C)c(C)cc31)C[C@@H]1Cc3ccc(Br)cc3[C@H]21.[Br-].
What is the InChIKey of 1-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide?
The InChIKey is FYUJMWJPTRKDPD-DMRRVDEESA-M. The full InChI is InChI=1S/C41H37BrN3O3.BrH/c1-25-17-35-36(18-26(25)2)44(23-37(46)30-12-11-27-7-4-5-8-28(27)19-30)24-43(35)16-15-39(47)45-22-31-20-29-13-14-32(42)21-34(29)40(31)33-9-6-10-38(48-3)41(33)45;/h4-14,17-19,21,24,31,40H,15-16,20,22-23H2,1-3H3;1H/q+1;/p-1/t31-,40-;/m0./s1.
What are the key properties of 1-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide?
1-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide has a molecular weight of 779.57 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide is sourced from PubChem (CID 155562692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).