(2E)-2-[(E)-3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid

C46H66N9O10S3+ — CID 159174965

About (2E)-2-[(E)-3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-2-[(E)-3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 159174965) has the molecular formula C46H66N9O10S3+ and a molecular weight of 1001.29 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 159174965
• Molecular Formula: C46H66N9O10S3+
• Molecular Weight: 1001.29 g/mol
• Exact Mass: 1000.41
• IUPAC Name: (2E)-2-[(E)-3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: Cc1ccc2c(c1)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
• InChI: InChI=1S/C46H65N9O10S3/c1-35-19-21-41-39(31-35)45(2,3)43(54(41)27-9-5-6-15-37(56)16-7-10-26-53-34-36(50-52-53)33-48-24-13-25-49-51-47)17-12-18-44-46(4,23-8-11-29-66(57,58)59)40-32-38(68(63,64)65)20-22-42(40)55(44)28-14-30-67(60,61)62/h12,17-22,31-32,34,48H,5-11,13-16,23-30,33H2,1-4H3,(H2-,57,58,59,60,61,62,63,64,65)/p+1
• InChIKey: PLWGKTXNRLJDCY-UHFFFAOYSA-O
• XLogP: 7.55
• TPSA: 277.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.29
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[(E)-3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(E)-3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 159174965) is (2E)-2-[(E)-3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid.

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

The canonical SMILES for (2E)-2-[(E)-3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid is Cc1ccc2c(c1)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.

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

The InChIKey is PLWGKTXNRLJDCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H65N9O10S3/c1-35-19-21-41-39(31-35)45(2,3)43(54(41)27-9-5-6-15-37(56)16-7-10-26-53-34-36(50-52-53)33-48-24-13-25-49-51-47)17-12-18-44-46(4,23-8-11-29-66(57,58)59)40-32-38(68(63,64)65)20-22-42(40)55(44)28-14-30-67(60,61)62/h12,17-22,31-32,34,48H,5-11,13-16,23-30,33H2,1-4H3,(H2-,57,58,59,60,61,62,63,64,65)/p+1.

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

(2E)-2-[(E)-3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1001.29 g/mol, XLogP of 7.55, 29 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[1-[10-[4-[(3-azidopropylamino)methyl]triazol-1-yl]-6-oxodecyl]-3,3,5-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 159174965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).