2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid

C48H57N4O15S4+ — CID 164577174

About 2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid

2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 164577174) has the molecular formula C48H57N4O15S4+ and a molecular weight of 1058.26 g/mol. Its IUPAC name is 2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 164577174
• Molecular Formula: C48H57N4O15S4+
• Molecular Weight: 1058.26 g/mol
• Exact Mass: 1057.27
• IUPAC Name: 2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CN1C(=C/C=C(/C=C/C2=[N+](C)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)c2ccc(CCCCC(=O)NCCN3C(=O)C=CC3=O)cc2)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C48H56N4O15S4/c1-47(25-7-29-68(56,57)58)38-31-36(70(62,63)64)17-19-40(38)50(3)42(47)21-15-35(34-13-11-33(12-14-34)9-5-6-10-44(53)49-27-28-52-45(54)23-24-46(52)55)16-22-43-48(2,26-8-30-69(59,60)61)39-32-37(71(65,66)67)18-20-41(39)51(43)4/h11-24,31-32H,5-10,25-30H2,1-4H3,(H4-,49,53,56,57,58,59,60,61,62,63,64,65,66,67)/p+1
• InChIKey: WEODRGOLUFZQNK-UHFFFAOYSA-O
• XLogP: 5.19
• TPSA: 290.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.26
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of 2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid (CID 164577174) is 2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

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

The canonical SMILES for 2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid is CN1C(=C/C=C(/C=C/C2=[N+](C)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)c2ccc(CCCCC(=O)NCCN3C(=O)C=CC3=O)cc2)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.

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

The InChIKey is WEODRGOLUFZQNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H56N4O15S4/c1-47(25-7-29-68(56,57)58)38-31-36(70(62,63)64)17-19-40(38)50(3)42(47)21-15-35(34-13-11-33(12-14-34)9-5-6-10-44(53)49-27-28-52-45(54)23-24-46(52)55)16-22-43-48(2,26-8-30-69(59,60)61)39-32-37(71(65,66)67)18-20-41(39)51(43)4/h11-24,31-32H,5-10,25-30H2,1-4H3,(H4-,49,53,56,57,58,59,60,61,62,63,64,65,66,67)/p+1.

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

2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1058.26 g/mol, XLogP of 5.19, 22 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,4E)-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-3-[4-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 164577174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).