3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole

C32H37N2+ — CID 59882779

IUPAC3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
SMILESCCCCN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C32H37N2/c1-7-8-22-34-27-21-20-23-14-9-10-15-24(23)30(27)32(4,5)29(34)19-13-18-28-31(2,3)25-16-11-12-17-26(25)33(28)6/h9-21H,7-8,22H2,1-6H3/q+1
InChIKeyXTMHUMHLFNALSS-UHFFFAOYSA-N
MW449.66 g/mol
LogP7.88
Rot. Bonds5

About 3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole

3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole (PubChem CID 59882779) has the molecular formula C32H37N2+ and a molecular weight of 449.66 g/mol. Its IUPAC name is 3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole.

Molecular Properties

Compound Name3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
PubChem CID59882779
Molecular FormulaC32H37N2+
Molecular Weight449.66 g/mol
Exact Mass449.30
IUPAC Name3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
SMILESCCCCN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C32H37N2/c1-7-8-22-34-27-21-20-23-14-9-10-15-24(23)30(27)32(4,5)29(34)19-13-18-28-31(2,3)25-16-11-12-17-26(25)33(28)6/h9-21H,7-8,22H2,1-6H3/q+1
InChIKeyXTMHUMHLFNALSS-UHFFFAOYSA-N
XLogP7.88
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.66
LogP ≤ 57.88
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 3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole?
The IUPAC name of 3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole (CID 59882779) is 3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole.
What is the SMILES notation for 3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole?
The canonical SMILES for 3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole is CCCCN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole?
The InChIKey is XTMHUMHLFNALSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N2/c1-7-8-22-34-27-21-20-23-14-9-10-15-24(23)30(27)32(4,5)29(34)19-13-18-28-31(2,3)25-16-11-12-17-26(25)33(28)6/h9-21H,7-8,22H2,1-6H3/q+1.
What are the key properties of 3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole?
3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole has a molecular weight of 449.66 g/mol, XLogP of 7.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole is sourced from PubChem (CID 59882779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).