(6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide

C39H37Br2N3O — CID 155551260

IUPAC(6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
SMILESCOc1cccc2c1N(CCCn1c(C)[n+](Cc3ccc4ccccc4c3)c3ccccc31)C[C@@H]1Cc3ccc(Br)cc3[C@H]21.[Br-]
InChIInChI=1S/C39H37BrN3O.BrH/c1-26-42(35-12-5-6-13-36(35)43(26)24-27-15-16-28-9-3-4-10-29(28)21-27)20-8-19-41-25-31-22-30-17-18-32(40)23-34(30)38(31)33-11-7-14-37(44-2)39(33)41;/h3-7,9-18,21,23,31,38H,8,19-20,22,24-25H2,1-2H3;1H/q+1;/p-1/t31-,38-;/m0./s1
InChIKeyWYYYNJOFJUDGBM-WRXUSQMGSA-M
MW723.55 g/mol
LogP5.43
Rot. Bonds7

About (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide

(6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide (PubChem CID 155551260) has the molecular formula C39H37Br2N3O and a molecular weight of 723.55 g/mol. Its IUPAC name is (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide.

Molecular Properties

Compound Name(6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
PubChem CID155551260
Molecular FormulaC39H37Br2N3O
Molecular Weight723.55 g/mol
Exact Mass721.13
IUPAC Name(6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
SMILESCOc1cccc2c1N(CCCn1c(C)[n+](Cc3ccc4ccccc4c3)c3ccccc31)C[C@@H]1Cc3ccc(Br)cc3[C@H]21.[Br-]
InChIInChI=1S/C39H37BrN3O.BrH/c1-26-42(35-12-5-6-13-36(35)43(26)24-27-15-16-28-9-3-4-10-29(28)21-27)20-8-19-41-25-31-22-30-17-18-32(40)23-34(30)38(31)33-11-7-14-37(44-2)39(33)41;/h3-7,9-18,21,23,31,38H,8,19-20,22,24-25H2,1-2H3;1H/q+1;/p-1/t31-,38-;/m0./s1
InChIKeyWYYYNJOFJUDGBM-WRXUSQMGSA-M
XLogP5.43
TPSA21.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.55
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?
The IUPAC name of (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide (CID 155551260) is (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide.
What is the SMILES notation for (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?
The canonical SMILES for (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide is COc1cccc2c1N(CCCn1c(C)[n+](Cc3ccc4ccccc4c3)c3ccccc31)C[C@@H]1Cc3ccc(Br)cc3[C@H]21.[Br-].
What is the InChIKey of (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?
The InChIKey is WYYYNJOFJUDGBM-WRXUSQMGSA-M. The full InChI is InChI=1S/C39H37BrN3O.BrH/c1-26-42(35-12-5-6-13-36(35)43(26)24-27-15-16-28-9-3-4-10-29(28)21-27)20-8-19-41-25-31-22-30-17-18-32(40)23-34(30)38(31)33-11-7-14-37(44-2)39(33)41;/h3-7,9-18,21,23,31,38H,8,19-20,22,24-25H2,1-2H3;1H/q+1;/p-1/t31-,38-;/m0./s1.
What are the key properties of (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?
(6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide has a molecular weight of 723.55 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide is sourced from PubChem (CID 155551260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).