(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonic acid

C29H31N2O3S+ — CID 177475428

About (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonic acid

(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonic acid (PubChem CID 177475428) has the molecular formula C29H31N2O3S+ and a molecular weight of 487.65 g/mol. Its IUPAC name is (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonic acid
• PubChem CID: 177475428
• Molecular Formula: C29H31N2O3S+
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.20
• IUPAC Name: (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonic acid
• SMILES: CN1/C(=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C29H30N2O3S/c1-28(2)22-18-20(35(32,33)34)15-17-23(22)30(5)25(28)12-9-13-26-29(3,4)27-21-11-8-7-10-19(21)14-16-24(27)31(26)6/h7-18H,1-6H3/p+1
• InChIKey: ZYMIIRNRJGAQFK-UHFFFAOYSA-O
• XLogP: 5.96
• TPSA: 60.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonic acid?

The IUPAC name of (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonic acid (CID 177475428) is (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonic acid.

What is the SMILES notation for (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonic acid?

The canonical SMILES for (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonic acid is CN1/C(=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonic acid?

The InChIKey is ZYMIIRNRJGAQFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H30N2O3S/c1-28(2)22-18-20(35(32,33)34)15-17-23(22)30(5)25(28)12-9-13-26-29(3,4)27-21-11-8-7-10-19(21)14-16-24(27)31(26)6/h7-18H,1-6H3/p+1.

What are the key properties of (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonic acid?

(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonic acid has a molecular weight of 487.65 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonic acid is sourced from PubChem (CID 177475428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).