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

C40H38BrN3O2 — CID 155559924

IUPAC1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide
SMILESCOc1cccc2c1N(C(=O)CCn1c[n+](Cc3ccc4ccccc4c3)c3cc(C)c(C)cc31)C[C@@H]1Cc3ccccc3[C@H]21.[Br-]
InChIInChI=1S/C40H38N3O2.BrH/c1-26-19-35-36(20-27(26)2)42(23-28-15-16-29-9-4-5-10-30(29)21-28)25-41(35)18-17-38(44)43-24-32-22-31-11-6-7-12-33(31)39(32)34-13-8-14-37(45-3)40(34)43;/h4-16,19-21,25,32,39H,17-18,22-24H2,1-3H3;1H/q+1;/p-1/t32-,39+;/m0./s1
InChIKeyCIQFRHKIIYROFY-QZOCMHMHSA-M
MW672.67 g/mol
LogP4.50
Rot. Bonds6

About 1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide (PubChem CID 155559924) has the molecular formula C40H38BrN3O2 and a molecular weight of 672.67 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-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide
PubChem CID155559924
Molecular FormulaC40H38BrN3O2
Molecular Weight672.67 g/mol
Exact Mass671.21
IUPAC Name1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide
SMILESCOc1cccc2c1N(C(=O)CCn1c[n+](Cc3ccc4ccccc4c3)c3cc(C)c(C)cc31)C[C@@H]1Cc3ccccc3[C@H]21.[Br-]
InChIInChI=1S/C40H38N3O2.BrH/c1-26-19-35-36(20-27(26)2)42(23-28-15-16-29-9-4-5-10-30(29)21-28)25-41(35)18-17-38(44)43-24-32-22-31-11-6-7-12-33(31)39(32)34-13-8-14-37(45-3)40(34)43;/h4-16,19-21,25,32,39H,17-18,22-24H2,1-3H3;1H/q+1;/p-1/t32-,39+;/m0./s1
InChIKeyCIQFRHKIIYROFY-QZOCMHMHSA-M
XLogP4.50
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.67
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide (CID 155559924) is 1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide is COc1cccc2c1N(C(=O)CCn1c[n+](Cc3ccc4ccccc4c3)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-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide?
The InChIKey is CIQFRHKIIYROFY-QZOCMHMHSA-M. The full InChI is InChI=1S/C40H38N3O2.BrH/c1-26-19-35-36(20-27(26)2)42(23-28-15-16-29-9-4-5-10-30(29)21-28)25-41(35)18-17-38(44)43-24-32-22-31-11-6-7-12-33(31)39(32)34-13-8-14-37(45-3)40(34)43;/h4-16,19-21,25,32,39H,17-18,22-24H2,1-3H3;1H/q+1;/p-1/t32-,39+;/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-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide has a molecular weight of 672.67 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 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-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide is sourced from PubChem (CID 155559924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).