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

C40H40BrN3O — CID 155542927

IUPAC(6aR,11bR)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
SMILESCOc1cccc2c1N(CCCn1c[n+](Cc3ccc4ccccc4c3)c3cc(C)c(C)cc31)C[C@@H]1Cc3ccccc3[C@H]21.[Br-]
InChIInChI=1S/C40H40N3O.BrH/c1-27-20-36-37(21-28(27)2)43(24-29-16-17-30-10-4-5-11-31(30)22-29)26-42(36)19-9-18-41-25-33-23-32-12-6-7-13-34(32)39(33)35-14-8-15-38(44-3)40(35)41;/h4-8,10-17,20-22,26,33,39H,9,18-19,23-25H2,1-3H3;1H/q+1;/p-1/t33-,39+;/m0./s1
InChIKeyQERRQUVGKYLGLV-MJBCBKEOSA-M
MW658.68 g/mol
LogP4.97
Rot. Bonds7

About (6aR,11bR)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4-methoxy-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-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide (PubChem CID 155542927) has the molecular formula C40H40BrN3O and a molecular weight of 658.68 g/mol. Its IUPAC name is (6aR,11bR)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4-methoxy-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-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
PubChem CID155542927
Molecular FormulaC40H40BrN3O
Molecular Weight658.68 g/mol
Exact Mass657.24
IUPAC Name(6aR,11bR)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
SMILESCOc1cccc2c1N(CCCn1c[n+](Cc3ccc4ccccc4c3)c3cc(C)c(C)cc31)C[C@@H]1Cc3ccccc3[C@H]21.[Br-]
InChIInChI=1S/C40H40N3O.BrH/c1-27-20-36-37(21-28(27)2)43(24-29-16-17-30-10-4-5-11-31(30)22-29)26-42(36)19-9-18-41-25-33-23-32-12-6-7-13-34(32)39(33)35-14-8-15-38(44-3)40(35)41;/h4-8,10-17,20-22,26,33,39H,9,18-19,23-25H2,1-3H3;1H/q+1;/p-1/t33-,39+;/m0./s1
InChIKeyQERRQUVGKYLGLV-MJBCBKEOSA-M
XLogP4.97
TPSA21.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.68
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-methoxy-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-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide (CID 155542927) is (6aR,11bR)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4-methoxy-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-methoxy-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-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide is COc1cccc2c1N(CCCn1c[n+](Cc3ccc4ccccc4c3)c3cc(C)c(C)cc31)C[C@@H]1Cc3ccccc3[C@H]21.[Br-].
What is the InChIKey of (6aR,11bR)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?
The InChIKey is QERRQUVGKYLGLV-MJBCBKEOSA-M. The full InChI is InChI=1S/C40H40N3O.BrH/c1-27-20-36-37(21-28(27)2)43(24-29-16-17-30-10-4-5-11-31(30)22-29)26-42(36)19-9-18-41-25-33-23-32-12-6-7-13-34(32)39(33)35-14-8-15-38(44-3)40(35)41;/h4-8,10-17,20-22,26,33,39H,9,18-19,23-25H2,1-3H3;1H/q+1;/p-1/t33-,39+;/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-methoxy-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-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide has a molecular weight of 658.68 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 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-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide is sourced from PubChem (CID 155542927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).