(2E)-1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid

C54H61ClN5O11S3+ — CID 164577354

About (2E)-1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid

(2E)-1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid (PubChem CID 164577354) has the molecular formula C54H61ClN5O11S3+ and a molecular weight of 1087.76 g/mol. Its IUPAC name is (2E)-1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid
• PubChem CID: 164577354
• Molecular Formula: C54H61ClN5O11S3+
• Molecular Weight: 1087.76 g/mol
• Exact Mass: 1086.32
• IUPAC Name: (2E)-1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid
• SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCS(=O)(=O)O)=Nc2c1cc(Cl)c[n+]2CCCS(=O)(=O)O
• InChI: InChI=1S/C54H60ClN5O11S3/c1-53(2)45-35-42(55)38-58(31-16-34-73(66,67)68)52(45)57-48(53)21-6-4-7-22-49-54(3,29-13-15-33-72(63,64)65)44-36-43(74(69,70)71)26-27-47(44)59(49)32-14-5-8-23-50(61)56-30-28-51(62)60-37-41-19-10-9-17-39(41)24-25-40-18-11-12-20-46(40)60/h4,6-7,9-12,17-22,26-27,35-36,38H,5,8,13-16,23,28-34,37H2,1-3H3,(H3-,56,61,63,64,65,66,67,68,69,70,71)/p+1
• InChIKey: CDMOINCPCXNDGA-UHFFFAOYSA-O
• XLogP: 8.36
• TPSA: 232.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.76
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid (CID 164577354) is (2E)-1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid is CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCS(=O)(=O)O)=Nc2c1cc(Cl)c[n+]2CCCS(=O)(=O)O.

What is the InChIKey of (2E)-1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid?

The InChIKey is CDMOINCPCXNDGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H60ClN5O11S3/c1-53(2)45-35-42(55)38-58(31-16-34-73(66,67)68)52(45)57-48(53)21-6-4-7-22-49-54(3,29-13-15-33-72(63,64)65)44-36-43(74(69,70)71)26-27-47(44)59(49)32-14-5-8-23-50(61)56-30-28-51(62)60-37-41-19-10-9-17-39(41)24-25-40-18-11-12-20-46(40)60/h4,6-7,9-12,17-22,26-27,35-36,38H,5,8,13-16,23,28-34,37H2,1-3H3,(H3-,56,61,63,64,65,66,67,68,69,70,71)/p+1.

What are the key properties of (2E)-1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid?

(2E)-1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid has a molecular weight of 1087.76 g/mol, XLogP of 8.36, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid is sourced from PubChem (CID 164577354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).