4-[[2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-(2-sulfoethylsulfanyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid

C43H58N3O10S4+ — CID 158516450

About 4-[[2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-(2-sulfoethylsulfanyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid

4-[[2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-(2-sulfoethylsulfanyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid (PubChem CID 158516450) has the molecular formula C43H58N3O10S4+ and a molecular weight of 905.22 g/mol. Its IUPAC name is 4-[[2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-(2-sulfoethylsulfanyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-(2-sulfoethylsulfanyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid
• PubChem CID: 158516450
• Molecular Formula: C43H58N3O10S4+
• Molecular Weight: 905.22 g/mol
• Exact Mass: 904.30
• IUPAC Name: 4-[[2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-(2-sulfoethylsulfanyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid
• SMILES: CCC[N+]1=C(C=CC2=C(SCCS(=O)(=O)O)C(=CC=C3N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)N(C)CCCC(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C43H57N3O10S4/c1-7-24-45-36-16-9-8-15-34(36)42(2,3)38(45)22-18-31-13-10-14-32(41(31)57-27-29-59(52,53)54)19-23-39-43(4,5)35-30-33(60(55,56)44(6)25-11-17-40(47)48)20-21-37(35)46(39)26-12-28-58(49,50)51/h8-9,15-16,18-23,30H,7,10-14,17,24-29H2,1-6H3,(H2-,47,48,49,50,51,52,53,54)/p+1
• InChIKey: MZGGVNBRWNPGKO-UHFFFAOYSA-O
• XLogP: 7.46
• TPSA: 189.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.22
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[[2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-(2-sulfoethylsulfanyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid?

The IUPAC name of 4-[[2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-(2-sulfoethylsulfanyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid (CID 158516450) is 4-[[2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-(2-sulfoethylsulfanyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid.

What is the SMILES notation for 4-[[2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-(2-sulfoethylsulfanyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid?

The canonical SMILES for 4-[[2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-(2-sulfoethylsulfanyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid is CCC[N+]1=C(C=CC2=C(SCCS(=O)(=O)O)C(=CC=C3N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)N(C)CCCC(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2ccccc21.

What is the InChIKey of 4-[[2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-(2-sulfoethylsulfanyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid?

The InChIKey is MZGGVNBRWNPGKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H57N3O10S4/c1-7-24-45-36-16-9-8-15-34(36)42(2,3)38(45)22-18-31-13-10-14-32(41(31)57-27-29-59(52,53)54)19-23-39-43(4,5)35-30-33(60(55,56)44(6)25-11-17-40(47)48)20-21-37(35)46(39)26-12-28-58(49,50)51/h8-9,15-16,18-23,30H,7,10-14,17,24-29H2,1-6H3,(H2-,47,48,49,50,51,52,53,54)/p+1.

What are the key properties of 4-[[2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-(2-sulfoethylsulfanyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid?

4-[[2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-(2-sulfoethylsulfanyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid has a molecular weight of 905.22 g/mol, XLogP of 7.46, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-(2-sulfoethylsulfanyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indol-5-yl]sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 158516450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).