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

C36H38BrN3O — CID 155559019

IUPAC(6aR,11bR)-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
SMILESCOc1cccc2c1N(CCCn1c(C)[n+](Cc3ccc(C)cc3)c3ccccc31)C[C@@H]1Cc3ccccc3[C@H]21.[Br-]
InChIInChI=1S/C36H38N3O.BrH/c1-25-16-18-27(19-17-25)23-39-26(2)38(32-13-6-7-14-33(32)39)21-9-20-37-24-29-22-28-10-4-5-11-30(28)35(29)31-12-8-15-34(40-3)36(31)37;/h4-8,10-19,29,35H,9,20-24H2,1-3H3;1H/q+1;/p-1/t29-,35+;/m0./s1
InChIKeyLUHPVDDZEQKJOJ-XNFSGDDOSA-M
MW608.62 g/mol
LogP3.82
Rot. Bonds7

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

(6aR,11bR)-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide (PubChem CID 155559019) has the molecular formula C36H38BrN3O and a molecular weight of 608.62 g/mol. Its IUPAC name is (6aR,11bR)-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide.

Molecular Properties

Compound Name(6aR,11bR)-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
PubChem CID155559019
Molecular FormulaC36H38BrN3O
Molecular Weight608.62 g/mol
Exact Mass607.22
IUPAC Name(6aR,11bR)-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
SMILESCOc1cccc2c1N(CCCn1c(C)[n+](Cc3ccc(C)cc3)c3ccccc31)C[C@@H]1Cc3ccccc3[C@H]21.[Br-]
InChIInChI=1S/C36H38N3O.BrH/c1-25-16-18-27(19-17-25)23-39-26(2)38(32-13-6-7-14-33(32)39)21-9-20-37-24-29-22-28-10-4-5-11-30(28)35(29)31-12-8-15-34(40-3)36(31)37;/h4-8,10-19,29,35H,9,20-24H2,1-3H3;1H/q+1;/p-1/t29-,35+;/m0./s1
InChIKeyLUHPVDDZEQKJOJ-XNFSGDDOSA-M
XLogP3.82
TPSA21.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.62
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6aR,11bR)-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-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)-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?
The IUPAC name of (6aR,11bR)-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide (CID 155559019) is (6aR,11bR)-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide.
What is the SMILES notation for (6aR,11bR)-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?
The canonical SMILES for (6aR,11bR)-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide is COc1cccc2c1N(CCCn1c(C)[n+](Cc3ccc(C)cc3)c3ccccc31)C[C@@H]1Cc3ccccc3[C@H]21.[Br-].
What is the InChIKey of (6aR,11bR)-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?
The InChIKey is LUHPVDDZEQKJOJ-XNFSGDDOSA-M. The full InChI is InChI=1S/C36H38N3O.BrH/c1-25-16-18-27(19-17-25)23-39-26(2)38(32-13-6-7-14-33(32)39)21-9-20-37-24-29-22-28-10-4-5-11-30(28)35(29)31-12-8-15-34(40-3)36(31)37;/h4-8,10-19,29,35H,9,20-24H2,1-3H3;1H/q+1;/p-1/t29-,35+;/m0./s1.
What are the key properties of (6aR,11bR)-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?
(6aR,11bR)-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide has a molecular weight of 608.62 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11bR)-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide is sourced from PubChem (CID 155559019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).