3-[(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(propoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid

C45H61N2O20S4+ — CID 129303809

About 3-[(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(propoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid

3-[(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(propoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid (PubChem CID 129303809) has the molecular formula C45H61N2O20S4+ and a molecular weight of 1078.24 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(propoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(propoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid
• PubChem CID: 129303809
• Molecular Formula: C45H61N2O20S4+
• Molecular Weight: 1078.24 g/mol
• Exact Mass: 1077.27
• IUPAC Name: 3-[(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(propoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid
• 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(C(=O)OCCCS(=O)(=O)O)cc(C(=O)OCCCS(=O)(=O)O)c3C1(C)C)C2(C)C
• InChI: InChI=1S/C45H60N2O20S4/c1-7-18-64-40(48)30-26-32(42(50)65-19-8-2)38-34(28-30)46(16-10-22-68(52,53)54)36(44(38,3)4)14-9-15-37-45(5,6)39-33(43(51)67-21-13-25-71(61,62)63)27-31(41(49)66-20-12-24-70(58,59)60)29-35(39)47(37)17-11-23-69(55,56)57/h9,14-15,26-29H,7-8,10-13,16-25H2,1-6H3,(H3-,52,53,54,55,56,57,58,59,60,61,62,63)/p+1
• InChIKey: YUAQKNWJFRMHTQ-UHFFFAOYSA-O
• XLogP: 4.86
• TPSA: 328.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.24
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(propoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(propoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid (CID 129303809) is 3-[(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(propoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(propoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(propoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid 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(C(=O)OCCCS(=O)(=O)O)cc(C(=O)OCCCS(=O)(=O)O)c3C1(C)C)C2(C)C.

What is the InChIKey of 3-[(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(propoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid?

The InChIKey is YUAQKNWJFRMHTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H60N2O20S4/c1-7-18-64-40(48)30-26-32(42(50)65-19-8-2)38-34(28-30)46(16-10-22-68(52,53)54)36(44(38,3)4)14-9-15-37-45(5,6)39-33(43(51)67-21-13-25-71(61,62)63)27-31(41(49)66-20-12-24-70(58,59)60)29-35(39)47(37)17-11-23-69(55,56)57/h9,14-15,26-29H,7-8,10-13,16-25H2,1-6H3,(H3-,52,53,54,55,56,57,58,59,60,61,62,63)/p+1.

What are the key properties of 3-[(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(propoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid?

3-[(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(propoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid has a molecular weight of 1078.24 g/mol, XLogP of 4.86, 26 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(propoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 129303809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).