(2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid

C29H33N2O6S2+ — CID 91865880

About (2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid

(2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid (PubChem CID 91865880) has the molecular formula C29H33N2O6S2+ and a molecular weight of 569.73 g/mol. Its IUPAC name is (2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid
• PubChem CID: 91865880
• Molecular Formula: C29H33N2O6S2+
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.18
• IUPAC Name: (2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid
• SMILES: CN1/C(=C\C=C/C=C\C=C/C2=[N+](C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C29H32N2O6S2/c1-28(2)22-18-20(38(32,33)34)14-16-24(22)30(5)26(28)12-10-8-7-9-11-13-27-29(3,4)23-19-21(39(35,36)37)15-17-25(23)31(27)6/h7-19H,1-6H3,(H-,32,33,34,35,36,37)/p+1
• InChIKey: DLELLUDXGUXQHB-UHFFFAOYSA-O
• XLogP: 5.17
• TPSA: 114.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', '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-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid?

The IUPAC name of (2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid (CID 91865880) is (2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid.

What is the SMILES notation for (2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid?

The canonical SMILES for (2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid is CN1/C(=C\C=C/C=C\C=C/C2=[N+](C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid?

The InChIKey is DLELLUDXGUXQHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32N2O6S2/c1-28(2)22-18-20(38(32,33)34)14-16-24(22)30(5)26(28)12-10-8-7-9-11-13-27-29(3,4)23-19-21(39(35,36)37)15-17-25(23)31(27)6/h7-19H,1-6H3,(H-,32,33,34,35,36,37)/p+1.

What are the key properties of (2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid?

(2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid has a molecular weight of 569.73 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid is sourced from PubChem (CID 91865880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).