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

C41H40BrN3O2 — CID 155543931

IUPAC2-[3-[3-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
SMILESCOc1cccc2c1N(CCCn1c[n+](CC(=O)c3ccc4ccccc4c3)c3cc(C)c(C)cc31)C[C@@H]1Cc3ccccc3[C@H]21.[Br-]
InChIInChI=1S/C41H40N3O2.BrH/c1-27-20-36-37(21-28(27)2)44(25-38(45)32-17-16-29-10-4-5-11-30(29)22-32)26-43(36)19-9-18-42-24-33-23-31-12-6-7-13-34(31)40(33)35-14-8-15-39(46-3)41(35)42;/h4-8,10-17,20-22,26,33,40H,9,18-19,23-25H2,1-3H3;1H/q+1;/p-1/t33-,40+;/m0./s1
InChIKeyIYDZLCZPGUKESN-RQRYBBTOSA-M
MW686.69 g/mol
LogP4.81
Rot. Bonds8

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

2-[3-[3-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide (PubChem CID 155543931) has the molecular formula C41H40BrN3O2 and a molecular weight of 686.69 g/mol. Its IUPAC name is 2-[3-[3-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide.

Molecular Properties

Compound Name2-[3-[3-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
PubChem CID155543931
Molecular FormulaC41H40BrN3O2
Molecular Weight686.69 g/mol
Exact Mass685.23
IUPAC Name2-[3-[3-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
SMILESCOc1cccc2c1N(CCCn1c[n+](CC(=O)c3ccc4ccccc4c3)c3cc(C)c(C)cc31)C[C@@H]1Cc3ccccc3[C@H]21.[Br-]
InChIInChI=1S/C41H40N3O2.BrH/c1-27-20-36-37(21-28(27)2)44(25-38(45)32-17-16-29-10-4-5-11-30(29)22-32)26-43(36)19-9-18-42-24-33-23-31-12-6-7-13-34(31)40(33)35-14-8-15-39(46-3)41(35)42;/h4-8,10-17,20-22,26,33,40H,9,18-19,23-25H2,1-3H3;1H/q+1;/p-1/t33-,40+;/m0./s1
InChIKeyIYDZLCZPGUKESN-RQRYBBTOSA-M
XLogP4.81
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.69
LogP ≤ 54.81
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)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-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)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The IUPAC name of 2-[3-[3-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide (CID 155543931) is 2-[3-[3-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide.
What is the SMILES notation for 2-[3-[3-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The canonical SMILES for 2-[3-[3-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide is COc1cccc2c1N(CCCn1c[n+](CC(=O)c3ccc4ccccc4c3)c3cc(C)c(C)cc31)C[C@@H]1Cc3ccccc3[C@H]21.[Br-].
What is the InChIKey of 2-[3-[3-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The InChIKey is IYDZLCZPGUKESN-RQRYBBTOSA-M. The full InChI is InChI=1S/C41H40N3O2.BrH/c1-27-20-36-37(21-28(27)2)44(25-38(45)32-17-16-29-10-4-5-11-30(29)22-32)26-43(36)19-9-18-42-24-33-23-31-12-6-7-13-34(31)40(33)35-14-8-15-39(46-3)41(35)42;/h4-8,10-17,20-22,26,33,40H,9,18-19,23-25H2,1-3H3;1H/q+1;/p-1/t33-,40+;/m0./s1.
What are the key properties of 2-[3-[3-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
2-[3-[3-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide has a molecular weight of 686.69 g/mol, XLogP of 4.81, 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)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide is sourced from PubChem (CID 155543931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).