2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

C28H35N2O12S4+ — CID 59098575

About 2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (PubChem CID 59098575) has the molecular formula C28H35N2O12S4+ and a molecular weight of 719.86 g/mol. Its IUPAC name is 2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• PubChem CID: 59098575
• Molecular Formula: C28H35N2O12S4+
• Molecular Weight: 719.86 g/mol
• Exact Mass: 719.11
• IUPAC Name: 2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• SMILES: CC1(C)C(C=C/C=C2/N(CCS(=O)(=O)O)c3ccc(SOOO)cc3C2(C)C)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C28H34N2O12S4/c1-27(2)21-17-19(43-42-41-31)9-11-23(21)30(14-16-45(35,36)37)26(27)8-5-7-25-28(3,4)22-18-20(46(38,39)40)10-12-24(22)29(25)13-6-15-44(32,33)34/h5,7-12,17-18H,6,13-16H2,1-4H3,(H3-,31,32,33,34,35,36,37,38,39,40)/p+1
• InChIKey: BTHFNGNWSVHEHQ-UHFFFAOYSA-O
• XLogP: 4.14
• TPSA: 208.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.86
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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 2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The IUPAC name of 2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (CID 59098575) is 2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

What is the SMILES notation for 2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The canonical SMILES for 2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is CC1(C)C(C=C/C=C2/N(CCS(=O)(=O)O)c3ccc(SOOO)cc3C2(C)C)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The InChIKey is BTHFNGNWSVHEHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H34N2O12S4/c1-27(2)21-17-19(43-42-41-31)9-11-23(21)30(14-16-45(35,36)37)26(27)8-5-7-25-28(3,4)22-18-20(46(38,39)40)10-12-24(22)29(25)13-6-15-44(32,33)34/h5,7-12,17-18H,6,13-16H2,1-4H3,(H3-,31,32,33,34,35,36,37,38,39,40)/p+1.

What are the key properties of 2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid has a molecular weight of 719.86 g/mol, XLogP of 4.14, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 59098575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).