4-[5-(carboxymethyl)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

C33H41N2O8S2- — CID 123345800

About 4-[5-(carboxymethyl)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

4-[5-(carboxymethyl)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (PubChem CID 123345800) has the molecular formula C33H41N2O8S2- and a molecular weight of 657.83 g/mol. Its IUPAC name is 4-[5-(carboxymethyl)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[5-(carboxymethyl)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• PubChem CID: 123345800
• Molecular Formula: C33H41N2O8S2-
• Molecular Weight: 657.83 g/mol
• Exact Mass: 657.23
• IUPAC Name: 4-[5-(carboxymethyl)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• SMILES: CC1(C)C(=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc(CC(=O)O)cc21
• InChI: InChI=1S/C33H42N2O8S2/c1-32(2)25-12-5-6-13-27(25)34(18-7-9-20-44(38,39)40)29(32)14-11-15-30-33(3,4)26-22-24(23-31(36)37)16-17-28(26)35(30)19-8-10-21-45(41,42)43/h5-6,11-17,22H,7-10,18-21,23H2,1-4H3,(H2-,36,37,38,39,40,41,42,43)/p-1
• InChIKey: GIQXGEQRLPQAOA-UHFFFAOYSA-M
• XLogP: 4.58
• TPSA: 157.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.83
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[5-(carboxymethyl)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[5-(carboxymethyl)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (CID 123345800) is 4-[5-(carboxymethyl)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[5-(carboxymethyl)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[5-(carboxymethyl)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is CC1(C)C(=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc(CC(=O)O)cc21.

What is the InChIKey of 4-[5-(carboxymethyl)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The InChIKey is GIQXGEQRLPQAOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H42N2O8S2/c1-32(2)25-12-5-6-13-27(25)34(18-7-9-20-44(38,39)40)29(32)14-11-15-30-33(3,4)26-22-24(23-31(36)37)16-17-28(26)35(30)19-8-10-21-45(41,42)43/h5-6,11-17,22H,7-10,18-21,23H2,1-4H3,(H2-,36,37,38,39,40,41,42,43)/p-1.

What are the key properties of 4-[5-(carboxymethyl)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

4-[5-(carboxymethyl)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate has a molecular weight of 657.83 g/mol, XLogP of 4.58, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(carboxymethyl)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 123345800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).