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

C36H36BrN3O2 — CID 155534998

IUPAC1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propan-1-one bromide
SMILESCOc1cccc2c1N(C(=O)CCn1c(C)[n+](Cc3ccc(C)cc3)c3ccccc31)C[C@@H]1Cc3ccccc3[C@H]21.[Br-]
InChIInChI=1S/C36H36N3O2.BrH/c1-24-15-17-26(18-16-24)22-38-25(2)37(31-12-6-7-13-32(31)38)20-19-34(40)39-23-28-21-27-9-4-5-10-29(27)35(28)30-11-8-14-33(41-3)36(30)39;/h4-18,28,35H,19-23H2,1-3H3;1H/q+1;/p-1/t28-,35+;/m0./s1
InChIKeyMIEGOSFSQKWBTQ-JKDADNDYSA-M
MW622.61 g/mol
LogP3.35
Rot. Bonds6

About 1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[2-methyl-3-[(4-methylphenyl)methyl]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-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propan-1-one bromide (PubChem CID 155534998) has the molecular formula C36H36BrN3O2 and a molecular weight of 622.61 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-[(4-methylphenyl)methyl]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-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propan-1-one bromide
PubChem CID155534998
Molecular FormulaC36H36BrN3O2
Molecular Weight622.61 g/mol
Exact Mass621.20
IUPAC Name1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propan-1-one bromide
SMILESCOc1cccc2c1N(C(=O)CCn1c(C)[n+](Cc3ccc(C)cc3)c3ccccc31)C[C@@H]1Cc3ccccc3[C@H]21.[Br-]
InChIInChI=1S/C36H36N3O2.BrH/c1-24-15-17-26(18-16-24)22-38-25(2)37(31-12-6-7-13-32(31)38)20-19-34(40)39-23-28-21-27-9-4-5-10-29(27)35(28)30-11-8-14-33(41-3)36(30)39;/h4-18,28,35H,19-23H2,1-3H3;1H/q+1;/p-1/t28-,35+;/m0./s1
InChIKeyMIEGOSFSQKWBTQ-JKDADNDYSA-M
XLogP3.35
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.61
LogP ≤ 53.35
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-[(4-methylphenyl)methyl]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-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propan-1-one bromide (CID 155534998) is 1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[2-methyl-3-[(4-methylphenyl)methyl]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-[(4-methylphenyl)methyl]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-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propan-1-one bromide is COc1cccc2c1N(C(=O)CCn1c(C)[n+](Cc3ccc(C)cc3)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-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propan-1-one bromide?
The InChIKey is MIEGOSFSQKWBTQ-JKDADNDYSA-M. The full InChI is InChI=1S/C36H36N3O2.BrH/c1-24-15-17-26(18-16-24)22-38-25(2)37(31-12-6-7-13-32(31)38)20-19-34(40)39-23-28-21-27-9-4-5-10-29(27)35(28)30-11-8-14-33(41-3)36(30)39;/h4-18,28,35H,19-23H2,1-3H3;1H/q+1;/p-1/t28-,35+;/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-[(4-methylphenyl)methyl]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-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propan-1-one bromide has a molecular weight of 622.61 g/mol, XLogP of 3.35, 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-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propan-1-one bromide is sourced from PubChem (CID 155534998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).