1-[(6aR,11bR)-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

C41H38BrN3O3 — CID 155533642

IUPAC1-[(6aR,11bR)-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]1Cc3ccccc3[C@H]21.[Br-]
InChIInChI=1S/C41H38N3O3.BrH/c1-26-19-35-36(20-27(26)2)43(24-37(45)31-16-15-28-9-4-5-10-29(28)21-31)25-42(35)18-17-39(46)44-23-32-22-30-11-6-7-12-33(30)40(32)34-13-8-14-38(47-3)41(34)44;/h4-16,19-21,25,32,40H,17-18,22-24H2,1-3H3;1H/q+1;/p-1/t32-,40+;/m0./s1
InChIKeyAHJDPPWAACMCET-UIHCAZJGSA-M
MW700.68 g/mol
LogP4.34
Rot. Bonds7

About 1-[(6aR,11bR)-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)-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 155533642) has the molecular formula C41H38BrN3O3 and a molecular weight of 700.68 g/mol. Its IUPAC name is 1-[(6aR,11bR)-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)-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 CID155533642
Molecular FormulaC41H38BrN3O3
Molecular Weight700.68 g/mol
Exact Mass699.21
IUPAC Name1-[(6aR,11bR)-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]1Cc3ccccc3[C@H]21.[Br-]
InChIInChI=1S/C41H38N3O3.BrH/c1-26-19-35-36(20-27(26)2)43(24-37(45)31-16-15-28-9-4-5-10-29(28)21-31)25-42(35)18-17-39(46)44-23-32-22-30-11-6-7-12-33(30)40(32)34-13-8-14-38(47-3)41(34)44;/h4-16,19-21,25,32,40H,17-18,22-24H2,1-3H3;1H/q+1;/p-1/t32-,40+;/m0./s1
InChIKeyAHJDPPWAACMCET-UIHCAZJGSA-M
XLogP4.34
TPSA55.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.68
LogP ≤ 54.34
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)-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)-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)-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 155533642) is 1-[(6aR,11bR)-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)-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)-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]1Cc3ccccc3[C@H]21.[Br-].
What is the InChIKey of 1-[(6aR,11bR)-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 AHJDPPWAACMCET-UIHCAZJGSA-M. The full InChI is InChI=1S/C41H38N3O3.BrH/c1-26-19-35-36(20-27(26)2)43(24-37(45)31-16-15-28-9-4-5-10-29(28)21-31)25-42(35)18-17-39(46)44-23-32-22-30-11-6-7-12-33(30)40(32)34-13-8-14-38(47-3)41(34)44;/h4-16,19-21,25,32,40H,17-18,22-24H2,1-3H3;1H/q+1;/p-1/t32-,40+;/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-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-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-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide has a molecular weight of 700.68 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide is sourced from PubChem (CID 155533642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).