4-[(2E)-2-[(2Z,4E)-3-chloro-5-[3,3,4-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid

C35H46ClN2O6S2+ — CID 118058854

About 4-[(2E)-2-[(2Z,4E)-3-chloro-5-[3,3,4-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid

4-[(2E)-2-[(2Z,4E)-3-chloro-5-[3,3,4-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 118058854) has the molecular formula C35H46ClN2O6S2+ and a molecular weight of 690.35 g/mol. Its IUPAC name is 4-[(2E)-2-[(2Z,4E)-3-chloro-5-[3,3,4-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2Z,4E)-3-chloro-5-[3,3,4-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 118058854
• Molecular Formula: C35H46ClN2O6S2+
• Molecular Weight: 690.35 g/mol
• Exact Mass: 689.25
• IUPAC Name: 4-[(2E)-2-[(2Z,4E)-3-chloro-5-[3,3,4-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: Cc1ccc2c(c1)C(C)(C)/C(=C\C=C(Cl)\C=C\C1=[N+](CCCCS(=O)(=O)O)c3cccc(C)c3C1(C)C)N2CCCCS(=O)(=O)O
• InChI: InChI=1S/C35H45ClN2O6S2/c1-25-14-17-29-28(24-25)34(3,4)31(37(29)20-7-9-22-45(39,40)41)18-15-27(36)16-19-32-35(5,6)33-26(2)12-11-13-30(33)38(32)21-8-10-23-46(42,43)44/h11-19,24H,7-10,20-23H2,1-6H3,(H-,39,40,41,42,43,44)/p+1
• InChIKey: XHHJXVNCZAHYJZ-UHFFFAOYSA-O
• XLogP: 7.38
• TPSA: 114.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.35
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(2Z,4E)-3-chloro-5-[3,3,4-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-2-[(2Z,4E)-3-chloro-5-[3,3,4-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid (CID 118058854) is 4-[(2E)-2-[(2Z,4E)-3-chloro-5-[3,3,4-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-2-[(2Z,4E)-3-chloro-5-[3,3,4-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2E)-2-[(2Z,4E)-3-chloro-5-[3,3,4-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid is Cc1ccc2c(c1)C(C)(C)/C(=C\C=C(Cl)\C=C\C1=[N+](CCCCS(=O)(=O)O)c3cccc(C)c3C1(C)C)N2CCCCS(=O)(=O)O.

What is the InChIKey of 4-[(2E)-2-[(2Z,4E)-3-chloro-5-[3,3,4-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is XHHJXVNCZAHYJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H45ClN2O6S2/c1-25-14-17-29-28(24-25)34(3,4)31(37(29)20-7-9-22-45(39,40)41)18-15-27(36)16-19-32-35(5,6)33-26(2)12-11-13-30(33)38(32)21-8-10-23-46(42,43)44/h11-19,24H,7-10,20-23H2,1-6H3,(H-,39,40,41,42,43,44)/p+1.

What are the key properties of 4-[(2E)-2-[(2Z,4E)-3-chloro-5-[3,3,4-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid?

4-[(2E)-2-[(2Z,4E)-3-chloro-5-[3,3,4-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 690.35 g/mol, XLogP of 7.38, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2Z,4E)-3-chloro-5-[3,3,4-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 118058854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).