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

C39H38BrN3O — CID 155544493

IUPAC(6aR,11bR)-4-methoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
SMILESCOc1cccc2c1N(CCCn1c(C)[n+](Cc3ccc4ccccc4c3)c3ccccc31)C[C@@H]1Cc3ccccc3[C@H]21.[Br-]
InChIInChI=1S/C39H38N3O.BrH/c1-27-41(35-16-7-8-17-36(35)42(27)25-28-19-20-29-11-3-4-12-30(29)23-28)22-10-21-40-26-32-24-31-13-5-6-14-33(31)38(32)34-15-9-18-37(43-2)39(34)40;/h3-9,11-20,23,32,38H,10,21-22,24-26H2,1-2H3;1H/q+1;/p-1/t32-,38+;/m0./s1
InChIKeyAQFBTQAANDJCOF-HHOTWYOOSA-M
MW644.66 g/mol
LogP4.67
Rot. Bonds7

About (6aR,11bR)-4-methoxy-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-methoxy-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 155544493) has the molecular formula C39H38BrN3O and a molecular weight of 644.66 g/mol. Its IUPAC name is (6aR,11bR)-4-methoxy-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-methoxy-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 CID155544493
Molecular FormulaC39H38BrN3O
Molecular Weight644.66 g/mol
Exact Mass643.22
IUPAC Name(6aR,11bR)-4-methoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
SMILESCOc1cccc2c1N(CCCn1c(C)[n+](Cc3ccc4ccccc4c3)c3ccccc31)C[C@@H]1Cc3ccccc3[C@H]21.[Br-]
InChIInChI=1S/C39H38N3O.BrH/c1-27-41(35-16-7-8-17-36(35)42(27)25-28-19-20-29-11-3-4-12-30(29)23-28)22-10-21-40-26-32-24-31-13-5-6-14-33(31)38(32)34-15-9-18-37(43-2)39(34)40;/h3-9,11-20,23,32,38H,10,21-22,24-26H2,1-2H3;1H/q+1;/p-1/t32-,38+;/m0./s1
InChIKeyAQFBTQAANDJCOF-HHOTWYOOSA-M
XLogP4.67
TPSA21.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.66
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6aR,11bR)-4-methoxy-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-methoxy-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-methoxy-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 155544493) is (6aR,11bR)-4-methoxy-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-methoxy-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-methoxy-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 COc1cccc2c1N(CCCn1c(C)[n+](Cc3ccc4ccccc4c3)c3ccccc31)C[C@@H]1Cc3ccccc3[C@H]21.[Br-].
What is the InChIKey of (6aR,11bR)-4-methoxy-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 AQFBTQAANDJCOF-HHOTWYOOSA-M. The full InChI is InChI=1S/C39H38N3O.BrH/c1-27-41(35-16-7-8-17-36(35)42(27)25-28-19-20-29-11-3-4-12-30(29)23-28)22-10-21-40-26-32-24-31-13-5-6-14-33(31)38(32)34-15-9-18-37(43-2)39(34)40;/h3-9,11-20,23,32,38H,10,21-22,24-26H2,1-2H3;1H/q+1;/p-1/t32-,38+;/m0./s1.
What are the key properties of (6aR,11bR)-4-methoxy-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-methoxy-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 644.66 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11bR)-4-methoxy-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 155544493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).