3-[2-[(E,3E)-3-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propoxycarbonyl)indol-1-ium-1-yl]propane-1-sulfonate

C38H48N2O15S3 — CID 140576800

About 3-[2-[(E,3E)-3-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propoxycarbonyl)indol-1-ium-1-yl]propane-1-sulfonate

3-[2-[(E,3E)-3-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propoxycarbonyl)indol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 140576800) has the molecular formula C38H48N2O15S3 and a molecular weight of 869.00 g/mol. Its IUPAC name is 3-[2-[(E,3E)-3-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propoxycarbonyl)indol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(E,3E)-3-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propoxycarbonyl)indol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 140576800
• Molecular Formula: C38H48N2O15S3
• Molecular Weight: 869.00 g/mol
• Exact Mass: 868.22
• IUPAC Name: 3-[2-[(E,3E)-3-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propoxycarbonyl)indol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CCCOC(=O)c1cc(C(=O)OCCC)c2c(c1)[N+](CCCS(=O)(=O)[O-])=C(/C=C/C=C1/N(CCCS(=O)(=O)O)c3cc(S(=O)(=O)O)cc(C(=O)O)c3C1(C)C)C2(C)C
• InChI: InChI=1S/C38H48N2O15S3/c1-7-16-54-35(43)24-20-27(36(44)55-17-8-2)33-28(21-24)39(14-10-18-56(45,46)47)31(38(33,5)6)13-9-12-30-37(3,4)32-26(34(41)42)22-25(58(51,52)53)23-29(32)40(30)15-11-19-57(48,49)50/h9,12-13,20-23H,7-8,10-11,14-19H2,1-6H3,(H3-,41,42,45,46,47,48,49,50,51,52,53)
• InChIKey: JGHVRDUUYDYCDO-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 262.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.00
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 3-[2-[(E,3E)-3-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propoxycarbonyl)indol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(E,3E)-3-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propoxycarbonyl)indol-1-ium-1-yl]propane-1-sulfonate (CID 140576800) is 3-[2-[(E,3E)-3-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propoxycarbonyl)indol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(E,3E)-3-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propoxycarbonyl)indol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(E,3E)-3-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propoxycarbonyl)indol-1-ium-1-yl]propane-1-sulfonate is CCCOC(=O)c1cc(C(=O)OCCC)c2c(c1)[N+](CCCS(=O)(=O)[O-])=C(/C=C/C=C1/N(CCCS(=O)(=O)O)c3cc(S(=O)(=O)O)cc(C(=O)O)c3C1(C)C)C2(C)C.

What is the InChIKey of 3-[2-[(E,3E)-3-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propoxycarbonyl)indol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is JGHVRDUUYDYCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2O15S3/c1-7-16-54-35(43)24-20-27(36(44)55-17-8-2)33-28(21-24)39(14-10-18-56(45,46)47)31(38(33,5)6)13-9-12-30-37(3,4)32-26(34(41)42)22-25(58(51,52)53)23-29(32)40(30)15-11-19-57(48,49)50/h9,12-13,20-23H,7-8,10-11,14-19H2,1-6H3,(H3-,41,42,45,46,47,48,49,50,51,52,53).

What are the key properties of 3-[2-[(E,3E)-3-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propoxycarbonyl)indol-1-ium-1-yl]propane-1-sulfonate?

3-[2-[(E,3E)-3-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propoxycarbonyl)indol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 869.00 g/mol, XLogP of 4.59, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E,3E)-3-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propoxycarbonyl)indol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 140576800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).