(6aR,11bR)-4,9,10-trimethoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide

C38H42BrN3O3 — CID 155554024

IUPAC(6aR,11bR)-4,9,10-trimethoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
SMILESCOc1cc2c(cc1OC)[C@@H]1c3cccc(OC)c3N(CCCn3c(C)[n+](Cc4ccc(C)cc4)c4ccccc43)C[C@@H]1C2.[Br-]
InChIInChI=1S/C38H42N3O3.BrH/c1-25-14-16-27(17-15-25)23-41-26(2)40(32-11-6-7-12-33(32)41)19-9-18-39-24-29-20-28-21-35(43-4)36(44-5)22-31(28)37(29)30-10-8-13-34(42-3)38(30)39;/h6-8,10-17,21-22,29,37H,9,18-20,23-24H2,1-5H3;1H/q+1;/p-1/t29-,37-;/m0./s1
InChIKeyWTWXISZGDFTSFG-FSHYHNLSSA-M
MW668.68 g/mol
LogP3.84
Rot. Bonds9

About (6aR,11bR)-4,9,10-trimethoxy-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)-4,9,10-trimethoxy-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 155554024) has the molecular formula C38H42BrN3O3 and a molecular weight of 668.68 g/mol. Its IUPAC name is (6aR,11bR)-4,9,10-trimethoxy-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)-4,9,10-trimethoxy-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 CID155554024
Molecular FormulaC38H42BrN3O3
Molecular Weight668.68 g/mol
Exact Mass667.24
IUPAC Name(6aR,11bR)-4,9,10-trimethoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
SMILESCOc1cc2c(cc1OC)[C@@H]1c3cccc(OC)c3N(CCCn3c(C)[n+](Cc4ccc(C)cc4)c4ccccc43)C[C@@H]1C2.[Br-]
InChIInChI=1S/C38H42N3O3.BrH/c1-25-14-16-27(17-15-25)23-41-26(2)40(32-11-6-7-12-33(32)41)19-9-18-39-24-29-20-28-21-35(43-4)36(44-5)22-31(28)37(29)30-10-8-13-34(42-3)38(30)39;/h6-8,10-17,21-22,29,37H,9,18-20,23-24H2,1-5H3;1H/q+1;/p-1/t29-,37-;/m0./s1
InChIKeyWTWXISZGDFTSFG-FSHYHNLSSA-M
XLogP3.84
TPSA39.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.68
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6aR,11bR)-4,9,10-trimethoxy-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

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Frequently Asked Questions

What is the IUPAC name of (6aR,11bR)-4,9,10-trimethoxy-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)-4,9,10-trimethoxy-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 155554024) is (6aR,11bR)-4,9,10-trimethoxy-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)-4,9,10-trimethoxy-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)-4,9,10-trimethoxy-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 COc1cc2c(cc1OC)[C@@H]1c3cccc(OC)c3N(CCCn3c(C)[n+](Cc4ccc(C)cc4)c4ccccc43)C[C@@H]1C2.[Br-].
What is the InChIKey of (6aR,11bR)-4,9,10-trimethoxy-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 WTWXISZGDFTSFG-FSHYHNLSSA-M. The full InChI is InChI=1S/C38H42N3O3.BrH/c1-25-14-16-27(17-15-25)23-41-26(2)40(32-11-6-7-12-33(32)41)19-9-18-39-24-29-20-28-21-35(43-4)36(44-5)22-31(28)37(29)30-10-8-13-34(42-3)38(30)39;/h6-8,10-17,21-22,29,37H,9,18-20,23-24H2,1-5H3;1H/q+1;/p-1/t29-,37-;/m0./s1.
What are the key properties of (6aR,11bR)-4,9,10-trimethoxy-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)-4,9,10-trimethoxy-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 668.68 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11bR)-4,9,10-trimethoxy-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 155554024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).