2-[(E,3Z)-3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium

C36H39N2+ — CID 20594929

IUPAC2-[(E,3Z)-3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
SMILESCCCCN1/C(=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C36H39N2/c1-7-8-24-38-30-23-21-26-15-10-12-17-28(26)34(30)36(4,5)32(38)19-13-18-31-35(2,3)33-27-16-11-9-14-25(27)20-22-29(33)37(31)6/h9-23H,7-8,24H2,1-6H3/q+1
InChIKeyHUQUTQWIPHIGOJ-UHFFFAOYSA-N
MW499.72 g/mol
LogP9.04
Rot. Bonds5

About 2-[(E,3Z)-3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium

2-[(E,3Z)-3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium (PubChem CID 20594929) has the molecular formula C36H39N2+ and a molecular weight of 499.72 g/mol. Its IUPAC name is 2-[(E,3Z)-3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium.

Molecular Properties

Compound Name2-[(E,3Z)-3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
PubChem CID20594929
Molecular FormulaC36H39N2+
Molecular Weight499.72 g/mol
Exact Mass499.31
IUPAC Name2-[(E,3Z)-3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
SMILESCCCCN1/C(=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C36H39N2/c1-7-8-24-38-30-23-21-26-15-10-12-17-28(26)34(30)36(4,5)32(38)19-13-18-31-35(2,3)33-27-16-11-9-14-25(27)20-22-29(33)37(31)6/h9-23H,7-8,24H2,1-6H3/q+1
InChIKeyHUQUTQWIPHIGOJ-UHFFFAOYSA-N
XLogP9.04
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E,3Z)-3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?
The IUPAC name of 2-[(E,3Z)-3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium (CID 20594929) is 2-[(E,3Z)-3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium.
What is the SMILES notation for 2-[(E,3Z)-3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?
The canonical SMILES for 2-[(E,3Z)-3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium is CCCCN1/C(=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 2-[(E,3Z)-3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?
The InChIKey is HUQUTQWIPHIGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N2/c1-7-8-24-38-30-23-21-26-15-10-12-17-28(26)34(30)36(4,5)32(38)19-13-18-31-35(2,3)33-27-16-11-9-14-25(27)20-22-29(33)37(31)6/h9-23H,7-8,24H2,1-6H3/q+1.
What are the key properties of 2-[(E,3Z)-3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?
2-[(E,3Z)-3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium has a molecular weight of 499.72 g/mol, XLogP of 9.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3Z)-3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 20594929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).