4-[(2E)-5-(cyclopropylcarbamoyl)-2-[(E)-3-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

C42H57N4O13S2- — CID 58601488

About 4-[(2E)-5-(cyclopropylcarbamoyl)-2-[(E)-3-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

4-[(2E)-5-(cyclopropylcarbamoyl)-2-[(E)-3-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (PubChem CID 58601488) has the molecular formula C42H57N4O13S2- and a molecular weight of 890.07 g/mol. Its IUPAC name is 4-[(2E)-5-(cyclopropylcarbamoyl)-2-[(E)-3-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2E)-5-(cyclopropylcarbamoyl)-2-[(E)-3-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• PubChem CID: 58601488
• Molecular Formula: C42H57N4O13S2-
• Molecular Weight: 890.07 g/mol
• Exact Mass: 889.34
• IUPAC Name: 4-[(2E)-5-(cyclopropylcarbamoyl)-2-[(E)-3-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc(C(=O)NC4CC4)cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc(C(=O)NCC(O)C(O)C(O)C(O)CO)cc21
• InChI: InChI=1S/C42H58N4O13S2/c1-41(2)29-22-26(39(52)43-24-33(48)37(50)38(51)34(49)25-47)12-16-31(29)45(18-5-7-20-60(54,55)56)35(41)10-9-11-36-42(3,4)30-23-27(40(53)44-28-14-15-28)13-17-32(30)46(36)19-6-8-21-61(57,58)59/h9-13,16-17,22-23,28,33-34,37-38,47-51H,5-8,14-15,18-21,24-25H2,1-4H3,(H3-,43,44,52,53,54,55,56,57,58,59)/p-1
• InChIKey: BNSRHOKIMBKYGD-UHFFFAOYSA-M
• XLogP: 1.01
• TPSA: 280.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.07
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 4-[(2E)-5-(cyclopropylcarbamoyl)-2-[(E)-3-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[(2E)-5-(cyclopropylcarbamoyl)-2-[(E)-3-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (CID 58601488) is 4-[(2E)-5-(cyclopropylcarbamoyl)-2-[(E)-3-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[(2E)-5-(cyclopropylcarbamoyl)-2-[(E)-3-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[(2E)-5-(cyclopropylcarbamoyl)-2-[(E)-3-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is CC1(C)C(/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc(C(=O)NC4CC4)cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc(C(=O)NCC(O)C(O)C(O)C(O)CO)cc21.

What is the InChIKey of 4-[(2E)-5-(cyclopropylcarbamoyl)-2-[(E)-3-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The InChIKey is BNSRHOKIMBKYGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H58N4O13S2/c1-41(2)29-22-26(39(52)43-24-33(48)37(50)38(51)34(49)25-47)12-16-31(29)45(18-5-7-20-60(54,55)56)35(41)10-9-11-36-42(3,4)30-23-27(40(53)44-28-14-15-28)13-17-32(30)46(36)19-6-8-21-61(57,58)59/h9-13,16-17,22-23,28,33-34,37-38,47-51H,5-8,14-15,18-21,24-25H2,1-4H3,(H3-,43,44,52,53,54,55,56,57,58,59)/p-1.

What are the key properties of 4-[(2E)-5-(cyclopropylcarbamoyl)-2-[(E)-3-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

4-[(2E)-5-(cyclopropylcarbamoyl)-2-[(E)-3-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate has a molecular weight of 890.07 g/mol, XLogP of 1.01, 21 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-5-(cyclopropylcarbamoyl)-2-[(E)-3-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 58601488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).