2-[[5-[3-[3-[[2-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C90H118N9O28S3+ — CID 155642949

About 2-[[5-[3-[3-[[2-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

2-[[5-[3-[3-[[2-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 155642949) has the molecular formula C90H118N9O28S3+ and a molecular weight of 1870.17 g/mol. Its IUPAC name is 2-[[5-[3-[3-[[2-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-[3-[3-[[2-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 155642949
• Molecular Formula: C90H118N9O28S3+
• Molecular Weight: 1870.17 g/mol
• Exact Mass: 1868.72
• IUPAC Name: 2-[[5-[3-[3-[[2-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: CCCCN1/C(=C\C=C2\CCCC(/C=C/C3=[N+](CCCCCC(=O)NCCOCCOCCNC(=O)CCc4ccc(O)c(CN(CCN(CC(=O)O)Cc5cc(CCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)ccc5O)CC(=O)O)c4)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C90H117N9O28S3/c1-6-7-43-98-73-31-28-67(129(119,120)121)53-69(73)89(2,3)77(98)35-22-61-14-13-15-62(85(61)127-65-24-26-66(27-25-65)128(116,117)118)23-36-78-90(4,5)70-54-68(130(122,123)124)29-32-74(70)99(78)44-12-8-9-17-79(102)92-41-47-125-49-50-126-48-42-93-81(104)38-21-60-19-34-76(101)64(52-60)56-97(58-84(109)110)46-45-96(57-83(107)108)55-63-51-59(18-33-75(63)100)20-37-80(103)91-40-11-10-16-71(86(111)112)94-88(115)95-72(87(113)114)30-39-82(105)106/h18-19,22-29,31-36,51-54,71-72H,6-17,20-21,30,37-50,55-58H2,1-5H3,(H14-,91,92,93,94,95,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124)/p+1
• InChIKey: VINPGWKPWVRBPN-UHFFFAOYSA-O
• XLogP: 8.92
• TPSA: 558.92 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 55
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1870.17
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', '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 2-[[5-[3-[3-[[2-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[5-[3-[3-[[2-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 155642949) is 2-[[5-[3-[3-[[2-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[5-[3-[3-[[2-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[5-[3-[3-[[2-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CCCCN1/C(=C\C=C2\CCCC(/C=C/C3=[N+](CCCCCC(=O)NCCOCCOCCNC(=O)CCc4ccc(O)c(CN(CCN(CC(=O)O)Cc5cc(CCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)ccc5O)CC(=O)O)c4)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 2-[[5-[3-[3-[[2-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is VINPGWKPWVRBPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C90H117N9O28S3/c1-6-7-43-98-73-31-28-67(129(119,120)121)53-69(73)89(2,3)77(98)35-22-61-14-13-15-62(85(61)127-65-24-26-66(27-25-65)128(116,117)118)23-36-78-90(4,5)70-54-68(130(122,123)124)29-32-74(70)99(78)44-12-8-9-17-79(102)92-41-47-125-49-50-126-48-42-93-81(104)38-21-60-19-34-76(101)64(52-60)56-97(58-84(109)110)46-45-96(57-83(107)108)55-63-51-59(18-33-75(63)100)20-37-80(103)91-40-11-10-16-71(86(111)112)94-88(115)95-72(87(113)114)30-39-82(105)106/h18-19,22-29,31-36,51-54,71-72H,6-17,20-21,30,37-50,55-58H2,1-5H3,(H14-,91,92,93,94,95,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124)/p+1.

What are the key properties of 2-[[5-[3-[3-[[2-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

2-[[5-[3-[3-[[2-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1870.17 g/mol, XLogP of 8.92, 55 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-[3-[[2-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 155642949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).