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

C37H39Br2N3O — CID 155558195

IUPAC(6aR,11bR)-10-bromo-5-[3-[5,6-dimethyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
SMILESCOc1cccc2c1N(CCCn1c[n+](Cc3ccc(C)cc3)c3cc(C)c(C)cc31)C[C@@H]1Cc3ccc(Br)cc3[C@H]21.[Br-]
InChIInChI=1S/C37H39BrN3O.BrH/c1-24-9-11-27(12-10-24)21-41-23-40(33-17-25(2)26(3)18-34(33)41)16-6-15-39-22-29-19-28-13-14-30(38)20-32(28)36(29)31-7-5-8-35(42-4)37(31)39;/h5,7-14,17-18,20,23,29,36H,6,15-16,19,21-22H2,1-4H3;1H/q+1;/p-1/t29-,36-;/m0./s1
InChIKeyZFJVXYGBMNBMTH-YJNXGZQISA-M
MW701.55 g/mol
LogP4.89
Rot. Bonds7

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

(6aR,11bR)-10-bromo-5-[3-[5,6-dimethyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide (PubChem CID 155558195) has the molecular formula C37H39Br2N3O and a molecular weight of 701.55 g/mol. Its IUPAC name is (6aR,11bR)-10-bromo-5-[3-[5,6-dimethyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide.

Molecular Properties

Compound Name(6aR,11bR)-10-bromo-5-[3-[5,6-dimethyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
PubChem CID155558195
Molecular FormulaC37H39Br2N3O
Molecular Weight701.55 g/mol
Exact Mass699.15
IUPAC Name(6aR,11bR)-10-bromo-5-[3-[5,6-dimethyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
SMILESCOc1cccc2c1N(CCCn1c[n+](Cc3ccc(C)cc3)c3cc(C)c(C)cc31)C[C@@H]1Cc3ccc(Br)cc3[C@H]21.[Br-]
InChIInChI=1S/C37H39BrN3O.BrH/c1-24-9-11-27(12-10-24)21-41-23-40(33-17-25(2)26(3)18-34(33)41)16-6-15-39-22-29-19-28-13-14-30(38)20-32(28)36(29)31-7-5-8-35(42-4)37(31)39;/h5,7-14,17-18,20,23,29,36H,6,15-16,19,21-22H2,1-4H3;1H/q+1;/p-1/t29-,36-;/m0./s1
InChIKeyZFJVXYGBMNBMTH-YJNXGZQISA-M
XLogP4.89
TPSA21.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.55
LogP ≤ 54.89
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-5-[3-[5,6-dimethyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aR,11bR)-10-bromo-5-[3-[5,6-dimethyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?
The IUPAC name of (6aR,11bR)-10-bromo-5-[3-[5,6-dimethyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide (CID 155558195) is (6aR,11bR)-10-bromo-5-[3-[5,6-dimethyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide.
What is the SMILES notation for (6aR,11bR)-10-bromo-5-[3-[5,6-dimethyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?
The canonical SMILES for (6aR,11bR)-10-bromo-5-[3-[5,6-dimethyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide is COc1cccc2c1N(CCCn1c[n+](Cc3ccc(C)cc3)c3cc(C)c(C)cc31)C[C@@H]1Cc3ccc(Br)cc3[C@H]21.[Br-].
What is the InChIKey of (6aR,11bR)-10-bromo-5-[3-[5,6-dimethyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?
The InChIKey is ZFJVXYGBMNBMTH-YJNXGZQISA-M. The full InChI is InChI=1S/C37H39BrN3O.BrH/c1-24-9-11-27(12-10-24)21-41-23-40(33-17-25(2)26(3)18-34(33)41)16-6-15-39-22-29-19-28-13-14-30(38)20-32(28)36(29)31-7-5-8-35(42-4)37(31)39;/h5,7-14,17-18,20,23,29,36H,6,15-16,19,21-22H2,1-4H3;1H/q+1;/p-1/t29-,36-;/m0./s1.
What are the key properties of (6aR,11bR)-10-bromo-5-[3-[5,6-dimethyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?
(6aR,11bR)-10-bromo-5-[3-[5,6-dimethyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide has a molecular weight of 701.55 g/mol, XLogP of 4.89, 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-5-[3-[5,6-dimethyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide is sourced from PubChem (CID 155558195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).