(6aR,11bR)-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

C37H40BrN3O — CID 155518490

IUPAC(6aR,11bR)-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]1Cc3ccccc3[C@H]21.[Br-]
InChIInChI=1S/C37H40N3O.BrH/c1-25-13-15-28(16-14-25)22-40-24-39(33-19-26(2)27(3)20-34(33)40)18-8-17-38-23-30-21-29-9-5-6-10-31(29)36(30)32-11-7-12-35(41-4)37(32)38;/h5-7,9-16,19-20,24,30,36H,8,17-18,21-23H2,1-4H3;1H/q+1;/p-1/t30-,36+;/m0./s1
InChIKeyWMSXSZBIKAFDRE-HOBHVFGFSA-M
MW622.65 g/mol
LogP4.13
Rot. Bonds7

About (6aR,11bR)-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)-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 155518490) has the molecular formula C37H40BrN3O and a molecular weight of 622.65 g/mol. Its IUPAC name is (6aR,11bR)-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)-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 CID155518490
Molecular FormulaC37H40BrN3O
Molecular Weight622.65 g/mol
Exact Mass621.24
IUPAC Name(6aR,11bR)-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]1Cc3ccccc3[C@H]21.[Br-]
InChIInChI=1S/C37H40N3O.BrH/c1-25-13-15-28(16-14-25)22-40-24-39(33-19-26(2)27(3)20-34(33)40)18-8-17-38-23-30-21-29-9-5-6-10-31(29)36(30)32-11-7-12-35(41-4)37(32)38;/h5-7,9-16,19-20,24,30,36H,8,17-18,21-23H2,1-4H3;1H/q+1;/p-1/t30-,36+;/m0./s1
InChIKeyWMSXSZBIKAFDRE-HOBHVFGFSA-M
XLogP4.13
TPSA21.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.65
LogP ≤ 54.13
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 (6aR,11bR)-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)-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 155518490) is (6aR,11bR)-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)-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)-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]1Cc3ccccc3[C@H]21.[Br-].
What is the InChIKey of (6aR,11bR)-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 WMSXSZBIKAFDRE-HOBHVFGFSA-M. The full InChI is InChI=1S/C37H40N3O.BrH/c1-25-13-15-28(16-14-25)22-40-24-39(33-19-26(2)27(3)20-34(33)40)18-8-17-38-23-30-21-29-9-5-6-10-31(29)36(30)32-11-7-12-35(41-4)37(32)38;/h5-7,9-16,19-20,24,30,36H,8,17-18,21-23H2,1-4H3;1H/q+1;/p-1/t30-,36+;/m0./s1.
What are the key properties of (6aR,11bR)-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)-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 622.65 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11bR)-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 155518490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).