(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid

C38H49N2O21S5+ — CID 56848963

About (2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid

(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid (PubChem CID 56848963) has the molecular formula C38H49N2O21S5+ and a molecular weight of 1030.14 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid
• PubChem CID: 56848963
• Molecular Formula: C38H49N2O21S5+
• Molecular Weight: 1030.14 g/mol
• Exact Mass: 1029.14
• IUPAC Name: (2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid
• SMILES: CC1(C)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3cc(S(=O)(=O)O)cc(C(=O)O)c3C2(C)C)=[N+](CCCS(=O)(=O)O)c2cc(C(=O)OCCCS(=O)(=O)O)cc(C(=O)OCCCS(=O)(=O)O)c21
• InChI: InChI=1S/C38H48N2O21S5/c1-37(2)30(40(13-7-17-63(48,49)50)29-23-25(66(57,58)59)22-26(32(29)37)34(41)42)10-5-11-31-38(3,4)33-27(36(44)61-15-9-19-65(54,55)56)20-24(35(43)60-14-8-18-64(51,52)53)21-28(33)39(31)12-6-16-62(45,46)47/h5,10-11,20-23H,6-9,12-19H2,1-4H3,(H5-,41,42,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59)/p+1
• InChIKey: MQOZHPDIIRHLLW-UHFFFAOYSA-O
• XLogP: 2.67
• TPSA: 368.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.14
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 (2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid?

The IUPAC name of (2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid (CID 56848963) is (2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid.

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

The canonical SMILES for (2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid is CC1(C)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3cc(S(=O)(=O)O)cc(C(=O)O)c3C2(C)C)=[N+](CCCS(=O)(=O)O)c2cc(C(=O)OCCCS(=O)(=O)O)cc(C(=O)OCCCS(=O)(=O)O)c21.

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

The InChIKey is MQOZHPDIIRHLLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H48N2O21S5/c1-37(2)30(40(13-7-17-63(48,49)50)29-23-25(66(57,58)59)22-26(32(29)37)34(41)42)10-5-11-31-38(3,4)33-27(36(44)61-15-9-19-65(54,55)56)20-24(35(43)60-14-8-18-64(51,52)53)21-28(33)39(31)12-6-16-62(45,46)47/h5,10-11,20-23H,6-9,12-19H2,1-4H3,(H5-,41,42,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59)/p+1.

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

(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid has a molecular weight of 1030.14 g/mol, XLogP of 2.67, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid is sourced from PubChem (CID 56848963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).