(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid

C40H51N2O21S5+ — CID 129313717

About (2E)-2-[(2E,4E)-5-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid

(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid (PubChem CID 129313717) has the molecular formula C40H51N2O21S5+ and a molecular weight of 1056.18 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid
• PubChem CID: 129313717
• Molecular Formula: C40H51N2O21S5+
• Molecular Weight: 1056.18 g/mol
• Exact Mass: 1055.16
• IUPAC Name: (2E)-2-[(2E,4E)-5-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid
• SMILES: CC1(C)C(/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/C40H50N2O21S5/c1-39(2)32(42(15-9-19-65(50,51)52)31-25-27(68(59,60)61)24-28(34(31)39)36(43)44)12-6-5-7-13-33-40(3,4)35-29(38(46)63-17-11-21-67(56,57)58)22-26(37(45)62-16-10-20-66(53,54)55)23-30(35)41(33)14-8-18-64(47,48)49/h5-7,12-13,22-25H,8-11,14-21H2,1-4H3,(H5-,43,44,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61)/p+1
• InChIKey: TYNGDCOZLOPBTK-UHFFFAOYSA-O
• XLogP: 3.23
• TPSA: 368.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.18
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2E)-2-[(2E,4E)-5-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid?

The IUPAC name of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid (CID 129313717) is (2E)-2-[(2E,4E)-5-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid is CC1(C)C(/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-[(2E,4E)-5-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid?

The InChIKey is TYNGDCOZLOPBTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H50N2O21S5/c1-39(2)32(42(15-9-19-65(50,51)52)31-25-27(68(59,60)61)24-28(34(31)39)36(43)44)12-6-5-7-13-33-40(3,4)35-29(38(46)63-17-11-21-67(56,57)58)22-26(37(45)62-16-10-20-66(53,54)55)23-30(35)41(33)14-8-18-64(47,48)49/h5-7,12-13,22-25H,8-11,14-21H2,1-4H3,(H5-,43,44,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61)/p+1.

What are the key properties of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid?

(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid has a molecular weight of 1056.18 g/mol, XLogP of 3.23, 23 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid is sourced from PubChem (CID 129313717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).