(2Z)-1,1,3,7-tetramethyl-2-[(E)-3-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole

C35H37N2+ — CID 23550951

About (2Z)-1,1,3,7-tetramethyl-2-[(E)-3-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole

(2Z)-1,1,3,7-tetramethyl-2-[(E)-3-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole (PubChem CID 23550951) has the molecular formula C35H37N2+ and a molecular weight of 485.70 g/mol. Its IUPAC name is (2Z)-1,1,3,7-tetramethyl-2-[(E)-3-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole.

Molecular Properties

• Compound Name: (2Z)-1,1,3,7-tetramethyl-2-[(E)-3-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
• PubChem CID: 23550951
• Molecular Formula: C35H37N2+
• Molecular Weight: 485.70 g/mol
• Exact Mass: 485.30
• IUPAC Name: (2Z)-1,1,3,7-tetramethyl-2-[(E)-3-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
• SMILES: Cc1ccc2c3c(ccc2c1)[N+](C)=C(/C=C/C=C1\N(C)c2ccc4cc(C)ccc4c2C1(C)C)C3(C)C
• InChI: InChI=1S/C35H37N2/c1-22-12-16-26-24(20-22)14-18-28-32(26)34(3,4)30(36(28)7)10-9-11-31-35(5,6)33-27-17-13-23(2)21-25(27)15-19-29(33)37(31)8/h9-21H,1-8H3/q+1
• InChIKey: SXRWREGQFLHYEM-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.70
LogP ≤ 5	8.48
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 (2Z)-1,1,3,7-tetramethyl-2-[(E)-3-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole?

The IUPAC name of (2Z)-1,1,3,7-tetramethyl-2-[(E)-3-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole (CID 23550951) is (2Z)-1,1,3,7-tetramethyl-2-[(E)-3-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole.

What is the SMILES notation for (2Z)-1,1,3,7-tetramethyl-2-[(E)-3-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole?

The canonical SMILES for (2Z)-1,1,3,7-tetramethyl-2-[(E)-3-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole is Cc1ccc2c3c(ccc2c1)[N+](C)=C(/C=C/C=C1\N(C)c2ccc4cc(C)ccc4c2C1(C)C)C3(C)C.

What is the InChIKey of (2Z)-1,1,3,7-tetramethyl-2-[(E)-3-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole?

The InChIKey is SXRWREGQFLHYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N2/c1-22-12-16-26-24(20-22)14-18-28-32(26)34(3,4)30(36(28)7)10-9-11-31-35(5,6)33-27-17-13-23(2)21-25(27)15-19-29(33)37(31)8/h9-21H,1-8H3/q+1.

What are the key properties of (2Z)-1,1,3,7-tetramethyl-2-[(E)-3-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole?

(2Z)-1,1,3,7-tetramethyl-2-[(E)-3-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole has a molecular weight of 485.70 g/mol, XLogP of 8.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1,1,3,7-tetramethyl-2-[(E)-3-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole is sourced from PubChem (CID 23550951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).