6-[[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid

C53H75N6O22S6+ — CID 154046256

About 6-[[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid

6-[[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid (PubChem CID 154046256) has the molecular formula C53H75N6O22S6+ and a molecular weight of 1340.60 g/mol. Its IUPAC name is 6-[[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
• PubChem CID: 154046256
• Molecular Formula: C53H75N6O22S6+
• Molecular Weight: 1340.60 g/mol
• Exact Mass: 1339.33
• IUPAC Name: 6-[[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
• SMILES: CN(CCCC(=O)NCCS(=O)(=O)O)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(C=CC1=CC(=CC=C3N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)NCCS(=O)(=O)O)C1)=[N+]2CCCS(=O)(=O)O
• InChI: InChI=1S/C53H74N6O22S6/c1-51(2)41-33-39(86(77,78)57(5)25-9-12-47(60)54-23-30-84(71,72)73)16-18-43(41)58(26-10-28-82(65,66)67)45(51)20-14-37-32-38(36-53(35-37,50(64)56-24-31-85(74,75)76)49(63)55-22-8-6-7-13-48(61)62)15-21-46-52(3,4)42-34-40(87(79,80)81)17-19-44(42)59(46)27-11-29-83(68,69)70/h14-21,32-34H,6-13,22-31,35-36H2,1-5H3,(H8-,54,55,56,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,79,80,81)/p+1
• InChIKey: KSIXLNKPZPAUED-UHFFFAOYSA-O
• XLogP: 2.91
• TPSA: 440.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1340.60
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 6-[[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-[[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid (CID 154046256) is 6-[[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-[[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid is CN(CCCC(=O)NCCS(=O)(=O)O)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(C=CC1=CC(=CC=C3N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)NCCS(=O)(=O)O)C1)=[N+]2CCCS(=O)(=O)O.

What is the InChIKey of 6-[[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?

The InChIKey is KSIXLNKPZPAUED-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H74N6O22S6/c1-51(2)41-33-39(86(77,78)57(5)25-9-12-47(60)54-23-30-84(71,72)73)16-18-43(41)58(26-10-28-82(65,66)67)45(51)20-14-37-32-38(36-53(35-37,50(64)56-24-31-85(74,75)76)49(63)55-22-8-6-7-13-48(61)62)15-21-46-52(3,4)42-34-40(87(79,80)81)17-19-44(42)59(46)27-11-29-83(68,69)70/h14-21,32-34H,6-13,22-31,35-36H2,1-5H3,(H8-,54,55,56,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,79,80,81)/p+1.

What are the key properties of 6-[[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?

6-[[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid has a molecular weight of 1340.60 g/mol, XLogP of 2.91, 32 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 154046256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).