(6aR,11bR)-10-bromo-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

C40H39Br2N3O — CID 155513668

IUPAC(6aR,11bR)-10-bromo-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]1Cc3ccc(Br)cc3[C@H]21.[Br-]
InChIInChI=1S/C40H39BrN3O.BrH/c1-26-18-36-37(19-27(26)2)44(23-28-12-13-29-8-4-5-9-30(29)20-28)25-43(36)17-7-16-42-24-32-21-31-14-15-33(41)22-35(31)39(32)34-10-6-11-38(45-3)40(34)42;/h4-6,8-15,18-20,22,25,32,39H,7,16-17,21,23-24H2,1-3H3;1H/q+1;/p-1/t32-,39-;/m0./s1
InChIKeyMYNNCDSJUHMYBT-INEDGWKYSA-M
MW737.58 g/mol
LogP5.74
Rot. Bonds7

About (6aR,11bR)-10-bromo-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)-10-bromo-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 155513668) has the molecular formula C40H39Br2N3O and a molecular weight of 737.58 g/mol. Its IUPAC name is (6aR,11bR)-10-bromo-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)-10-bromo-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 CID155513668
Molecular FormulaC40H39Br2N3O
Molecular Weight737.58 g/mol
Exact Mass735.15
IUPAC Name(6aR,11bR)-10-bromo-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]1Cc3ccc(Br)cc3[C@H]21.[Br-]
InChIInChI=1S/C40H39BrN3O.BrH/c1-26-18-36-37(19-27(26)2)44(23-28-12-13-29-8-4-5-9-30(29)20-28)25-43(36)17-7-16-42-24-32-21-31-14-15-33(41)22-35(31)39(32)34-10-6-11-38(45-3)40(34)42;/h4-6,8-15,18-20,22,25,32,39H,7,16-17,21,23-24H2,1-3H3;1H/q+1;/p-1/t32-,39-;/m0./s1
InChIKeyMYNNCDSJUHMYBT-INEDGWKYSA-M
XLogP5.74
TPSA21.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.58
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6aR,11bR)-10-bromo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,11bR)-10-bromo-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)-10-bromo-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 155513668) is (6aR,11bR)-10-bromo-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)-10-bromo-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)-10-bromo-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]1Cc3ccc(Br)cc3[C@H]21.[Br-].
What is the InChIKey of (6aR,11bR)-10-bromo-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 MYNNCDSJUHMYBT-INEDGWKYSA-M. The full InChI is InChI=1S/C40H39BrN3O.BrH/c1-26-18-36-37(19-27(26)2)44(23-28-12-13-29-8-4-5-9-30(29)20-28)25-43(36)17-7-16-42-24-32-21-31-14-15-33(41)22-35(31)39(32)34-10-6-11-38(45-3)40(34)42;/h4-6,8-15,18-20,22,25,32,39H,7,16-17,21,23-24H2,1-3H3;1H/q+1;/p-1/t32-,39-;/m0./s1.
What are the key properties of (6aR,11bR)-10-bromo-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)-10-bromo-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 737.58 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11bR)-10-bromo-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 155513668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).