2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide

C40H37Br2N3O2 — CID 155565541

IUPAC2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
SMILESCOc1cccc2c1N(CCCn1c(C)[n+](CC(=O)c3ccc4ccccc4c3)c3ccccc31)C[C@@H]1Cc3ccc(Br)cc3[C@H]21.[Br-]
InChIInChI=1S/C40H37BrN3O2.BrH/c1-26-43(35-12-5-6-13-36(35)44(26)25-37(45)30-16-15-27-9-3-4-10-28(27)21-30)20-8-19-42-24-31-22-29-17-18-32(41)23-34(29)39(31)33-11-7-14-38(46-2)40(33)42;/h3-7,9-18,21,23,31,39H,8,19-20,22,24-25H2,1-2H3;1H/q+1;/p-1/t31-,39-;/m0./s1
InChIKeyUEUNVPWPSOUDTO-KAEYBCFUSA-M
MW751.56 g/mol
LogP5.26
Rot. Bonds8

About 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide

2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide (PubChem CID 155565541) has the molecular formula C40H37Br2N3O2 and a molecular weight of 751.56 g/mol. Its IUPAC name is 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide.

Molecular Properties

Compound Name2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
PubChem CID155565541
Molecular FormulaC40H37Br2N3O2
Molecular Weight751.56 g/mol
Exact Mass749.13
IUPAC Name2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
SMILESCOc1cccc2c1N(CCCn1c(C)[n+](CC(=O)c3ccc4ccccc4c3)c3ccccc31)C[C@@H]1Cc3ccc(Br)cc3[C@H]21.[Br-]
InChIInChI=1S/C40H37BrN3O2.BrH/c1-26-43(35-12-5-6-13-36(35)44(26)25-37(45)30-16-15-27-9-3-4-10-28(27)21-30)20-8-19-42-24-31-22-29-17-18-32(41)23-34(29)39(31)33-11-7-14-38(46-2)40(33)42;/h3-7,9-18,21,23,31,39H,8,19-20,22,24-25H2,1-2H3;1H/q+1;/p-1/t31-,39-;/m0./s1
InChIKeyUEUNVPWPSOUDTO-KAEYBCFUSA-M
XLogP5.26
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.56
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The IUPAC name of 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide (CID 155565541) is 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide.
What is the SMILES notation for 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The canonical SMILES for 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide is COc1cccc2c1N(CCCn1c(C)[n+](CC(=O)c3ccc4ccccc4c3)c3ccccc31)C[C@@H]1Cc3ccc(Br)cc3[C@H]21.[Br-].
What is the InChIKey of 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The InChIKey is UEUNVPWPSOUDTO-KAEYBCFUSA-M. The full InChI is InChI=1S/C40H37BrN3O2.BrH/c1-26-43(35-12-5-6-13-36(35)44(26)25-37(45)30-16-15-27-9-3-4-10-28(27)21-30)20-8-19-42-24-31-22-29-17-18-32(41)23-34(29)39(31)33-11-7-14-38(46-2)40(33)42;/h3-7,9-18,21,23,31,39H,8,19-20,22,24-25H2,1-2H3;1H/q+1;/p-1/t31-,39-;/m0./s1.
What are the key properties of 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide has a molecular weight of 751.56 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide is sourced from PubChem (CID 155565541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).