(2E)-2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-oxo-5-(prop-2-ynylamino)pentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid

C45H54N3O13S4+ — CID 167313036

About (2E)-2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-oxo-5-(prop-2-ynylamino)pentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-oxo-5-(prop-2-ynylamino)pentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 167313036) has the molecular formula C45H54N3O13S4+ and a molecular weight of 973.20 g/mol. Its IUPAC name is (2E)-2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-oxo-5-(prop-2-ynylamino)pentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-oxo-5-(prop-2-ynylamino)pentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 167313036
• Molecular Formula: C45H54N3O13S4+
• Molecular Weight: 973.20 g/mol
• Exact Mass: 972.25
• IUPAC Name: (2E)-2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-oxo-5-(prop-2-ynylamino)pentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: C#CCNC(=O)CCCCc1ccc(C(=C\C=C2\N(C)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)/C=C/C2=[N+](C)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)cc1
• InChI: InChI=1S/C45H53N3O13S4/c1-6-27-46-43(49)12-8-7-11-32-13-15-33(16-14-32)34(17-23-41-44(2,25-9-28-62(50,51)52)37-30-35(64(56,57)58)19-21-39(37)47(41)4)18-24-42-45(3,26-10-29-63(53,54)55)38-31-36(65(59,60)61)20-22-40(38)48(42)5/h1,13-24,30-31H,7-12,25-29H2,2-5H3,(H4-,46,49,50,51,52,53,54,55,56,57,58,59,60,61)/p+1
• InChIKey: AWDLDJBNPLQESM-UHFFFAOYSA-O
• XLogP: 5.90
• TPSA: 252.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.20
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	5
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)-2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-oxo-5-(prop-2-ynylamino)pentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-oxo-5-(prop-2-ynylamino)pentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid (CID 167313036) is (2E)-2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-oxo-5-(prop-2-ynylamino)pentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-oxo-5-(prop-2-ynylamino)pentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-oxo-5-(prop-2-ynylamino)pentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid is C#CCNC(=O)CCCCc1ccc(C(=C\C=C2\N(C)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)/C=C/C2=[N+](C)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)cc1.

What is the InChIKey of (2E)-2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-oxo-5-(prop-2-ynylamino)pentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is AWDLDJBNPLQESM-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H53N3O13S4/c1-6-27-46-43(49)12-8-7-11-32-13-15-33(16-14-32)34(17-23-41-44(2,25-9-28-62(50,51)52)37-30-35(64(56,57)58)19-21-39(37)47(41)4)18-24-42-45(3,26-10-29-63(53,54)55)38-31-36(65(59,60)61)20-22-40(38)48(42)5/h1,13-24,30-31H,7-12,25-29H2,2-5H3,(H4-,46,49,50,51,52,53,54,55,56,57,58,59,60,61)/p+1.

What are the key properties of (2E)-2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-oxo-5-(prop-2-ynylamino)pentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

(2E)-2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-oxo-5-(prop-2-ynylamino)pentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 973.20 g/mol, XLogP of 5.90, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-oxo-5-(prop-2-ynylamino)pentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 167313036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).