2-[4-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]prop-2-enylidene]-9-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-9-oxonon-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid

C42H51N4O15S4+ — CID 76835590

About 2-[4-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]prop-2-enylidene]-9-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-9-oxonon-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid

2-[4-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]prop-2-enylidene]-9-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-9-oxonon-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid (PubChem CID 76835590) has the molecular formula C42H51N4O15S4+ and a molecular weight of 980.15 g/mol. Its IUPAC name is 2-[4-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]prop-2-enylidene]-9-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-9-oxonon-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]prop-2-enylidene]-9-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-9-oxonon-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid
• PubChem CID: 76835590
• Molecular Formula: C42H51N4O15S4+
• Molecular Weight: 980.15 g/mol
• Exact Mass: 979.22
• IUPAC Name: 2-[4-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]prop-2-enylidene]-9-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-9-oxonon-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid
• SMILES: CC1(C)C(=CC=CC(=CC=CC2=[N+](CCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)CCCCC(=O)NCCN2C(=O)C=CC2=O)N(CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C42H50N4O15S4/c1-41(2)32-27-30(64(56,57)58)15-17-34(32)44(23-25-62(50,51)52)36(41)12-7-10-29(9-5-6-14-38(47)43-21-22-46-39(48)19-20-40(46)49)11-8-13-37-42(3,4)33-28-31(65(59,60)61)16-18-35(33)45(37)24-26-63(53,54)55/h7-8,10-13,15-20,27-28H,5-6,9,14,21-26H2,1-4H3,(H4-,43,47,50,51,52,53,54,55,56,57,58,59,60,61)/p+1
• InChIKey: HJCDVIDMOUHSEB-UHFFFAOYSA-O
• XLogP: 3.65
• TPSA: 290.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.15
LogP ≤ 5	3.65
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-[4-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]prop-2-enylidene]-9-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-9-oxonon-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid?

The IUPAC name of 2-[4-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]prop-2-enylidene]-9-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-9-oxonon-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid (CID 76835590) is 2-[4-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]prop-2-enylidene]-9-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-9-oxonon-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid.

What is the SMILES notation for 2-[4-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]prop-2-enylidene]-9-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-9-oxonon-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid?

The canonical SMILES for 2-[4-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]prop-2-enylidene]-9-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-9-oxonon-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid is CC1(C)C(=CC=CC(=CC=CC2=[N+](CCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)CCCCC(=O)NCCN2C(=O)C=CC2=O)N(CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[4-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]prop-2-enylidene]-9-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-9-oxonon-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid?

The InChIKey is HJCDVIDMOUHSEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H50N4O15S4/c1-41(2)32-27-30(64(56,57)58)15-17-34(32)44(23-25-62(50,51)52)36(41)12-7-10-29(9-5-6-14-38(47)43-21-22-46-39(48)19-20-40(46)49)11-8-13-37-42(3,4)33-28-31(65(59,60)61)16-18-35(33)45(37)24-26-63(53,54)55/h7-8,10-13,15-20,27-28H,5-6,9,14,21-26H2,1-4H3,(H4-,43,47,50,51,52,53,54,55,56,57,58,59,60,61)/p+1.

What are the key properties of 2-[4-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]prop-2-enylidene]-9-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-9-oxonon-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid?

2-[4-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]prop-2-enylidene]-9-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-9-oxonon-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid has a molecular weight of 980.15 g/mol, XLogP of 3.65, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]prop-2-enylidene]-9-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-9-oxonon-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid is sourced from PubChem (CID 76835590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).