(2E)-2-[(2E,4E)-5-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid

C132H184N27O21S6+3 — CID 162027189

About (2E)-2-[(2E,4E)-5-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid

(2E)-2-[(2E,4E)-5-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid (PubChem CID 162027189) has the molecular formula C132H184N27O21S6+3 and a molecular weight of 2677.49 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid
• PubChem CID: 162027189
• Molecular Formula: C132H184N27O21S6+3
• Molecular Weight: 2677.49 g/mol
• Exact Mass: 2675.25
• IUPAC Name: (2E)-2-[(2E,4E)-5-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid
• SMILES: Cc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)CCCCS(=O)(=O)O)=[N+]2CCCCCC(=O)CCCCn1cc(CNCCCN=[N+]=[N-])nn1.Cc1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](C)c3ccc(S(=O)(=O)O)cc3C1(C)C)N2CCCCCC(=O)CCCCn1cc(CNCCCN=[N+]=[N-])nn1.Cc1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)N2CCCCCC(=O)CCCCn1cc(CNCCCN=[N+]=[N-])nn1
• InChI: InChI=1S/C48H67N9O10S3.C43H59N9O7S2.C41H55N9O4S/c1-37-21-23-43-41(33-37)47(2,3)45(56(43)29-12-6-7-17-39(58)18-10-13-28-55-36-38(52-54-55)35-50-26-15-27-51-53-49)19-8-5-9-20-46-48(4,25-11-14-31-68(59,60)61)42-34-40(70(65,66)67)22-24-44(42)57(46)30-16-32-69(62,63)64;1-32-18-20-38-36(28-32)42(2,3)40(16-11-17-41-43(4,5)37-29-35(61(57,58)59)19-21-39(37)52(41)26-13-27-60(54,55)56)51(38)25-9-6-7-14-34(53)15-8-10-24-50-31-33(47-49-50)30-45-22-12-23-46-48-44;1-30-18-20-37-34(26-30)41(4,5)39(17-12-16-38-40(2,3)35-27-33(55(52,53)54)19-21-36(35)48(38)6)50(37)25-10-7-8-14-32(51)15-9-11-24-49-29-31(45-47-49)28-43-22-13-23-44-46-42/h5,8-9,19-24,33-34,36,50H,6-7,10-18,25-32,35H2,1-4H3,(H2-,59,60,61,62,63,64,65,66,67);11,16-21,28-29,31,45H,6-10,12-15,22-27,30H2,1-5H3,(H-,54,55,56,57,58,59);12,16-21,26-27,29,43H,7-11,13-15,22-25,28H2,1-6H3/p+3
• InChIKey: YVNPYESNMBHQRW-UHFFFAOYSA-Q
• XLogP: 23.49
• TPSA: 670.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 74
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2677.49
LogP ≤ 5	23.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2E,4E)-5-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid (CID 162027189) is (2E)-2-[(2E,4E)-5-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid is Cc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)CCCCS(=O)(=O)O)=[N+]2CCCCCC(=O)CCCCn1cc(CNCCCN=[N+]=[N-])nn1.Cc1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](C)c3ccc(S(=O)(=O)O)cc3C1(C)C)N2CCCCCC(=O)CCCCn1cc(CNCCCN=[N+]=[N-])nn1.Cc1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)N2CCCCCC(=O)CCCCn1cc(CNCCCN=[N+]=[N-])nn1.

What is the InChIKey of (2E)-2-[(2E,4E)-5-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid?

The InChIKey is YVNPYESNMBHQRW-UHFFFAOYSA-Q. The full InChI is InChI=1S/C48H67N9O10S3.C43H59N9O7S2.C41H55N9O4S/c1-37-21-23-43-41(33-37)47(2,3)45(56(43)29-12-6-7-17-39(58)18-10-13-28-55-36-38(52-54-55)35-50-26-15-27-51-53-49)19-8-5-9-20-46-48(4,25-11-14-31-68(59,60)61)42-34-40(70(65,66)67)22-24-44(42)57(46)30-16-32-69(62,63)64;1-32-18-20-38-36(28-32)42(2,3)40(16-11-17-41-43(4,5)37-29-35(61(57,58)59)19-21-39(37)52(41)26-13-27-60(54,55)56)51(38)25-9-6-7-14-34(53)15-8-10-24-50-31-33(47-49-50)30-45-22-12-23-46-48-44;1-30-18-20-37-34(26-30)41(4,5)39(17-12-16-38-40(2,3)35-27-33(55(52,53)54)19-21-36(35)48(38)6)50(37)25-10-7-8-14-32(51)15-9-11-24-49-29-31(45-47-49)28-43-22-13-23-44-46-42/h5,8-9,19-24,33-34,36,50H,6-7,10-18,25-32,35H2,1-4H3,(H2-,59,60,61,62,63,64,65,66,67);11,16-21,28-29,31,45H,6-10,12-15,22-27,30H2,1-5H3,(H-,54,55,56,57,58,59);12,16-21,26-27,29,43H,7-11,13-15,22-25,28H2,1-6H3/p+3.

What are the key properties of (2E)-2-[(2E,4E)-5-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid?

(2E)-2-[(2E,4E)-5-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid has a molecular weight of 2677.49 g/mol, XLogP of 23.49, 74 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;2-[3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 162027189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).