4-[(2Z)-5-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]propylcarbamoyl]-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

C57H83N6O16S2- — CID 140623738

About 4-[(2Z)-5-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]propylcarbamoyl]-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

4-[(2Z)-5-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]propylcarbamoyl]-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (PubChem CID 140623738) has the molecular formula C57H83N6O16S2- and a molecular weight of 1172.45 g/mol. Its IUPAC name is 4-[(2Z)-5-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]propylcarbamoyl]-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2Z)-5-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]propylcarbamoyl]-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• PubChem CID: 140623738
• Molecular Formula: C57H83N6O16S2-
• Molecular Weight: 1172.45 g/mol
• Exact Mass: 1171.53
• IUPAC Name: 4-[(2Z)-5-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]propylcarbamoyl]-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• SMILES: COCCOCCOC(=O)NCCCCC(NC(=O)OCCOCCOC)C(=O)NCCCNC(=O)c1ccc2c(c1)C(C)(C)/C(=C/C=C/C=C/C=C/C1=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C1(C)C)N2CCCCS(=O)(=O)[O-]
• InChI: InChI=1S/C57H84N6O16S2/c1-56(2)45-21-12-13-23-48(45)62(31-16-18-41-80(68,69)70)50(56)24-10-8-7-9-11-25-51-57(3,4)46-43-44(26-27-49(46)63(51)32-17-19-42-81(71,72)73)52(64)58-29-20-30-59-53(65)47(61-55(67)79-40-38-77-36-34-75-6)22-14-15-28-60-54(66)78-39-37-76-35-33-74-5/h7-13,21,23-27,43,47H,14-20,22,28-42H2,1-6H3,(H5-,58,59,60,61,64,65,66,67,68,69,70,71,72,73)/p-1
• InChIKey: LELYPXSIXLWFHB-UHFFFAOYSA-M
• XLogP: 5.62
• TPSA: 292.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 38
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.45
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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 4-[(2Z)-5-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]propylcarbamoyl]-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[(2Z)-5-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]propylcarbamoyl]-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (CID 140623738) is 4-[(2Z)-5-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]propylcarbamoyl]-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[(2Z)-5-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]propylcarbamoyl]-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[(2Z)-5-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]propylcarbamoyl]-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is COCCOCCOC(=O)NCCCCC(NC(=O)OCCOCCOC)C(=O)NCCCNC(=O)c1ccc2c(c1)C(C)(C)/C(=C/C=C/C=C/C=C/C1=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C1(C)C)N2CCCCS(=O)(=O)[O-].

What is the InChIKey of 4-[(2Z)-5-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]propylcarbamoyl]-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The InChIKey is LELYPXSIXLWFHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C57H84N6O16S2/c1-56(2)45-21-12-13-23-48(45)62(31-16-18-41-80(68,69)70)50(56)24-10-8-7-9-11-25-51-57(3,4)46-43-44(26-27-49(46)63(51)32-17-19-42-81(71,72)73)52(64)58-29-20-30-59-53(65)47(61-55(67)79-40-38-77-36-34-75-6)22-14-15-28-60-54(66)78-39-37-76-35-33-74-5/h7-13,21,23-27,43,47H,14-20,22,28-42H2,1-6H3,(H5-,58,59,60,61,64,65,66,67,68,69,70,71,72,73)/p-1.

What are the key properties of 4-[(2Z)-5-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]propylcarbamoyl]-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

4-[(2Z)-5-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]propylcarbamoyl]-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate has a molecular weight of 1172.45 g/mol, XLogP of 5.62, 38 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-5-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]propylcarbamoyl]-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 140623738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).