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

C42H44BrN3O3 — CID 155530846

IUPAC(6aR,11bR)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
SMILESCOc1cc2c(cc1OC)[C@@H]1c3cccc(OC)c3N(CCCn3c[n+](Cc4ccc5ccccc5c4)c4cc(C)c(C)cc43)C[C@@H]1C2.[Br-]
InChIInChI=1S/C42H44N3O3.BrH/c1-27-18-36-37(19-28(27)2)45(24-29-14-15-30-10-6-7-11-31(30)20-29)26-44(36)17-9-16-43-25-33-21-32-22-39(47-4)40(48-5)23-35(32)41(33)34-12-8-13-38(46-3)42(34)43;/h6-8,10-15,18-20,22-23,26,33,41H,9,16-17,21,24-25H2,1-5H3;1H/q+1;/p-1/t33-,41-;/m0./s1
InChIKeyZRYNPHXWBIAOBH-OGJHXYDPSA-M
MW718.74 g/mol
LogP4.99
Rot. Bonds9

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

(6aR,11bR)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide (PubChem CID 155530846) has the molecular formula C42H44BrN3O3 and a molecular weight of 718.74 g/mol. Its IUPAC name is (6aR,11bR)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide.

Molecular Properties

Compound Name(6aR,11bR)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
PubChem CID155530846
Molecular FormulaC42H44BrN3O3
Molecular Weight718.74 g/mol
Exact Mass717.26
IUPAC Name(6aR,11bR)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
SMILESCOc1cc2c(cc1OC)[C@@H]1c3cccc(OC)c3N(CCCn3c[n+](Cc4ccc5ccccc5c4)c4cc(C)c(C)cc43)C[C@@H]1C2.[Br-]
InChIInChI=1S/C42H44N3O3.BrH/c1-27-18-36-37(19-28(27)2)45(24-29-14-15-30-10-6-7-11-31(30)20-29)26-44(36)17-9-16-43-25-33-21-32-22-39(47-4)40(48-5)23-35(32)41(33)34-12-8-13-38(46-3)42(34)43;/h6-8,10-15,18-20,22-23,26,33,41H,9,16-17,21,24-25H2,1-5H3;1H/q+1;/p-1/t33-,41-;/m0./s1
InChIKeyZRYNPHXWBIAOBH-OGJHXYDPSA-M
XLogP4.99
TPSA39.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.74
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6aR,11bR)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4,9,10-trimethoxy-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)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?
The IUPAC name of (6aR,11bR)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide (CID 155530846) is (6aR,11bR)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide.
What is the SMILES notation for (6aR,11bR)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?
The canonical SMILES for (6aR,11bR)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide is COc1cc2c(cc1OC)[C@@H]1c3cccc(OC)c3N(CCCn3c[n+](Cc4ccc5ccccc5c4)c4cc(C)c(C)cc43)C[C@@H]1C2.[Br-].
What is the InChIKey of (6aR,11bR)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?
The InChIKey is ZRYNPHXWBIAOBH-OGJHXYDPSA-M. The full InChI is InChI=1S/C42H44N3O3.BrH/c1-27-18-36-37(19-28(27)2)45(24-29-14-15-30-10-6-7-11-31(30)20-29)26-44(36)17-9-16-43-25-33-21-32-22-39(47-4)40(48-5)23-35(32)41(33)34-12-8-13-38(46-3)42(34)43;/h6-8,10-15,18-20,22-23,26,33,41H,9,16-17,21,24-25H2,1-5H3;1H/q+1;/p-1/t33-,41-;/m0./s1.
What are the key properties of (6aR,11bR)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?
(6aR,11bR)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide has a molecular weight of 718.74 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11bR)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide is sourced from PubChem (CID 155530846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).