6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoic acid;sulfur trioxide

C35H47N2O11S3+ — CID 161197570

About 6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoic acid;sulfur trioxide

6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoic acid;sulfur trioxide (PubChem CID 161197570) has the molecular formula C35H47N2O11S3+ and a molecular weight of 767.96 g/mol. Its IUPAC name is 6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoic acid;sulfur trioxide
• PubChem CID: 161197570
• Molecular Formula: C35H47N2O11S3+
• Molecular Weight: 767.96 g/mol
• Exact Mass: 767.23
• IUPAC Name: 6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoic acid;sulfur trioxide
• SMILES: CCCN1C(=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCCCC(=O)O)c2cc(C)ccc21.O=S(=O)=O
• InChI: InChI=1S/C35H46N2O8S2.O3S/c1-6-20-36-30-17-15-25(2)23-28(30)35(5,19-9-7-8-14-33(38)39)32(36)13-10-12-31-34(3,4)27-24-26(47(43,44)45)16-18-29(27)37(31)21-11-22-46(40,41)42;1-4(2)3/h10,12-13,15-18,23-24H,6-9,11,14,19-22H2,1-5H3,(H2-,38,39,40,41,42,43,44,45);/p+1
• InChIKey: UUNYNWQZJMFJSO-UHFFFAOYSA-O
• XLogP: 5.55
• TPSA: 203.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.96
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoic acid;sulfur trioxide?

The IUPAC name of 6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoic acid;sulfur trioxide (CID 161197570) is 6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoic acid;sulfur trioxide.

What is the SMILES notation for 6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoic acid;sulfur trioxide?

The canonical SMILES for 6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoic acid;sulfur trioxide is CCCN1C(=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCCCC(=O)O)c2cc(C)ccc21.O=S(=O)=O.

What is the InChIKey of 6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoic acid;sulfur trioxide?

The InChIKey is UUNYNWQZJMFJSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H46N2O8S2.O3S/c1-6-20-36-30-17-15-25(2)23-28(30)35(5,19-9-7-8-14-33(38)39)32(36)13-10-12-31-34(3,4)27-24-26(47(43,44)45)16-18-29(27)37(31)21-11-22-46(40,41)42;1-4(2)3/h10,12-13,15-18,23-24H,6-9,11,14,19-22H2,1-5H3,(H2-,38,39,40,41,42,43,44,45);/p+1.

What are the key properties of 6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoic acid;sulfur trioxide?

6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoic acid;sulfur trioxide has a molecular weight of 767.96 g/mol, XLogP of 5.55, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoic acid;sulfur trioxide is sourced from PubChem (CID 161197570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).