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

C39H36BrN3O2 — CID 155514976

IUPAC1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide
SMILESCOc1cccc2c1N(C(=O)CCn1c(C)[n+](Cc3ccc4ccccc4c3)c3ccccc31)C[C@@H]1Cc3ccccc3[C@H]21.[Br-]
InChIInChI=1S/C39H36N3O2.BrH/c1-26-40(34-15-7-8-16-35(34)41(26)24-27-18-19-28-10-3-4-11-29(28)22-27)21-20-37(43)42-25-31-23-30-12-5-6-13-32(30)38(31)33-14-9-17-36(44-2)39(33)42;/h3-19,22,31,38H,20-21,23-25H2,1-2H3;1H/q+1;/p-1/t31-,38+;/m0./s1
InChIKeyDJOGXRBZNIAYMX-ARYLJZEHSA-M
MW658.64 g/mol
LogP4.19
Rot. Bonds6

About 1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[2-methyl-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-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide (PubChem CID 155514976) has the molecular formula C39H36BrN3O2 and a molecular weight of 658.64 g/mol. Its IUPAC name is 1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[2-methyl-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-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide
PubChem CID155514976
Molecular FormulaC39H36BrN3O2
Molecular Weight658.64 g/mol
Exact Mass657.20
IUPAC Name1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide
SMILESCOc1cccc2c1N(C(=O)CCn1c(C)[n+](Cc3ccc4ccccc4c3)c3ccccc31)C[C@@H]1Cc3ccccc3[C@H]21.[Br-]
InChIInChI=1S/C39H36N3O2.BrH/c1-26-40(34-15-7-8-16-35(34)41(26)24-27-18-19-28-10-3-4-11-29(28)22-27)21-20-37(43)42-25-31-23-30-12-5-6-13-32(30)38(31)33-14-9-17-36(44-2)39(33)42;/h3-19,22,31,38H,20-21,23-25H2,1-2H3;1H/q+1;/p-1/t31-,38+;/m0./s1
InChIKeyDJOGXRBZNIAYMX-ARYLJZEHSA-M
XLogP4.19
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.64
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-[2-methyl-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-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide (CID 155514976) is 1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[2-methyl-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-[2-methyl-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-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide is COc1cccc2c1N(C(=O)CCn1c(C)[n+](Cc3ccc4ccccc4c3)c3ccccc31)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-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide?
The InChIKey is DJOGXRBZNIAYMX-ARYLJZEHSA-M. The full InChI is InChI=1S/C39H36N3O2.BrH/c1-26-40(34-15-7-8-16-35(34)41(26)24-27-18-19-28-10-3-4-11-29(28)22-27)21-20-37(43)42-25-31-23-30-12-5-6-13-32(30)38(31)33-14-9-17-36(44-2)39(33)42;/h3-19,22,31,38H,20-21,23-25H2,1-2H3;1H/q+1;/p-1/t31-,38+;/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-[2-methyl-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-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide has a molecular weight of 658.64 g/mol, XLogP of 4.19, 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-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide is sourced from PubChem (CID 155514976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).