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

C41H42BrN3O3 — CID 155541000

IUPAC(6aR,11bR)-4,9,10-trimethoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)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+](Cc4ccc5ccccc5c4)c4ccccc43)C[C@@H]1C2.[Br-]
InChIInChI=1S/C41H42N3O3.BrH/c1-27-43(35-14-7-8-15-36(35)44(27)25-28-17-18-29-11-5-6-12-30(29)21-28)20-10-19-42-26-32-22-31-23-38(46-3)39(47-4)24-34(31)40(32)33-13-9-16-37(45-2)41(33)42;/h5-9,11-18,21,23-24,32,40H,10,19-20,22,25-26H2,1-4H3;1H/q+1;/p-1/t32-,40-;/m0./s1
InChIKeySMLDFEUNQCSNKK-BSVCGWBRSA-M
MW704.71 g/mol
LogP4.68
Rot. Bonds9

About (6aR,11bR)-4,9,10-trimethoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide (PubChem CID 155541000) has the molecular formula C41H42BrN3O3 and a molecular weight of 704.71 g/mol. Its IUPAC name is (6aR,11bR)-4,9,10-trimethoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
PubChem CID155541000
Molecular FormulaC41H42BrN3O3
Molecular Weight704.71 g/mol
Exact Mass703.24
IUPAC Name(6aR,11bR)-4,9,10-trimethoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)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+](Cc4ccc5ccccc5c4)c4ccccc43)C[C@@H]1C2.[Br-]
InChIInChI=1S/C41H42N3O3.BrH/c1-27-43(35-14-7-8-15-36(35)44(27)25-28-17-18-29-11-5-6-12-30(29)21-28)20-10-19-42-26-32-22-31-23-38(46-3)39(47-4)24-34(31)40(32)33-13-9-16-37(45-2)41(33)42;/h5-9,11-18,21,23-24,32,40H,10,19-20,22,25-26H2,1-4H3;1H/q+1;/p-1/t32-,40-;/m0./s1
InChIKeySMLDFEUNQCSNKK-BSVCGWBRSA-M
XLogP4.68
TPSA39.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.71
LogP ≤ 54.68
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-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide (CID 155541000) is (6aR,11bR)-4,9,10-trimethoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)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+](Cc4ccc5ccccc5c4)c4ccccc43)C[C@@H]1C2.[Br-].
What is the InChIKey of (6aR,11bR)-4,9,10-trimethoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?
The InChIKey is SMLDFEUNQCSNKK-BSVCGWBRSA-M. The full InChI is InChI=1S/C41H42N3O3.BrH/c1-27-43(35-14-7-8-15-36(35)44(27)25-28-17-18-29-11-5-6-12-30(29)21-28)20-10-19-42-26-32-22-31-23-38(46-3)39(47-4)24-34(31)40(32)33-13-9-16-37(45-2)41(33)42;/h5-9,11-18,21,23-24,32,40H,10,19-20,22,25-26H2,1-4H3;1H/q+1;/p-1/t32-,40-;/m0./s1.
What are the key properties of (6aR,11bR)-4,9,10-trimethoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide has a molecular weight of 704.71 g/mol, XLogP of 4.68, 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-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide is sourced from PubChem (CID 155541000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).