3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,5-dimethylnaphthalene

C44H49N2+ — CID 91016408

About 3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,5-dimethylnaphthalene

3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,5-dimethylnaphthalene (PubChem CID 91016408) has the molecular formula C44H49N2+ and a molecular weight of 605.89 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;1,5-dimethylnaphthalene.

Molecular Properties

• Compound Name: 3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,5-dimethylnaphthalene
• PubChem CID: 91016408
• Molecular Formula: C44H49N2+
• Molecular Weight: 605.89 g/mol
• Exact Mass: 605.39
• IUPAC Name: 3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,5-dimethylnaphthalene
• SMILES: CCCCN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2c1ccc1ccccc21.Cc1cccc2c(C)cccc12
• InChI: InChI=1S/C32H37N2.C12H12/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;1-9-5-3-8-12-10(2)6-4-7-11(9)12/h9-21H,7-8,22H2,1-6H3;3-8H,1-2H3/q+1
• InChIKey: KJIGZFFIYXDESZ-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.89
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

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;1,5-dimethylnaphthalene?

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;1,5-dimethylnaphthalene (CID 91016408) is 3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,5-dimethylnaphthalene.

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;1,5-dimethylnaphthalene?

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;1,5-dimethylnaphthalene is CCCCN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2c1ccc1ccccc21.Cc1cccc2c(C)cccc12.

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;1,5-dimethylnaphthalene?

The InChIKey is KJIGZFFIYXDESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N2.C12H12/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;1-9-5-3-8-12-10(2)6-4-7-11(9)12/h9-21H,7-8,22H2,1-6H3;3-8H,1-2H3/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;1,5-dimethylnaphthalene?

3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,5-dimethylnaphthalene has a molecular weight of 605.89 g/mol, XLogP of 11.34, 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;1,5-dimethylnaphthalene is sourced from PubChem (CID 91016408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).