6-[2-[3-[3-(5-carboxypentyl)-5-(trioxidanylsulfanyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-sulfo-1,3-benzoxazol-3-yl]hexanoic acid

C29H33N2O12S2+ — CID 72500605

About 6-[2-[3-[3-(5-carboxypentyl)-5-(trioxidanylsulfanyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-sulfo-1,3-benzoxazol-3-yl]hexanoic acid

6-[2-[3-[3-(5-carboxypentyl)-5-(trioxidanylsulfanyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-sulfo-1,3-benzoxazol-3-yl]hexanoic acid (PubChem CID 72500605) has the molecular formula C29H33N2O12S2+ and a molecular weight of 665.72 g/mol. Its IUPAC name is 6-[2-[3-[3-(5-carboxypentyl)-5-(trioxidanylsulfanyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-sulfo-1,3-benzoxazol-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[3-[3-(5-carboxypentyl)-5-(trioxidanylsulfanyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-sulfo-1,3-benzoxazol-3-yl]hexanoic acid
• PubChem CID: 72500605
• Molecular Formula: C29H33N2O12S2+
• Molecular Weight: 665.72 g/mol
• Exact Mass: 665.15
• IUPAC Name: 6-[2-[3-[3-(5-carboxypentyl)-5-(trioxidanylsulfanyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-sulfo-1,3-benzoxazol-3-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=CC=Cc2oc3ccc(SOOO)cc3[n+]2CCCCCC(=O)O)Oc2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C29H32N2O12S2/c32-28(33)10-3-1-5-16-30-22-18-20(44-43-42-36)12-14-24(22)40-26(30)8-7-9-27-31(17-6-2-4-11-29(34)35)23-19-21(45(37,38)39)13-15-25(23)41-27/h7-9,12-15,18-19H,1-6,10-11,16-17H2,(H3-,32,33,34,35,36,37,38,39)/p+1
• InChIKey: WYPBBKDAODUASV-UHFFFAOYSA-O
• XLogP: 5.44
• TPSA: 197.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.72
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[3-(5-carboxypentyl)-5-(trioxidanylsulfanyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-sulfo-1,3-benzoxazol-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[3-[3-(5-carboxypentyl)-5-(trioxidanylsulfanyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-sulfo-1,3-benzoxazol-3-yl]hexanoic acid (CID 72500605) is 6-[2-[3-[3-(5-carboxypentyl)-5-(trioxidanylsulfanyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-sulfo-1,3-benzoxazol-3-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[3-[3-(5-carboxypentyl)-5-(trioxidanylsulfanyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-sulfo-1,3-benzoxazol-3-yl]hexanoic acid?

The canonical SMILES for 6-[2-[3-[3-(5-carboxypentyl)-5-(trioxidanylsulfanyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-sulfo-1,3-benzoxazol-3-yl]hexanoic acid is O=C(O)CCCCCN1C(=CC=Cc2oc3ccc(SOOO)cc3[n+]2CCCCCC(=O)O)Oc2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 6-[2-[3-[3-(5-carboxypentyl)-5-(trioxidanylsulfanyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-sulfo-1,3-benzoxazol-3-yl]hexanoic acid?

The InChIKey is WYPBBKDAODUASV-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32N2O12S2/c32-28(33)10-3-1-5-16-30-22-18-20(44-43-42-36)12-14-24(22)40-26(30)8-7-9-27-31(17-6-2-4-11-29(34)35)23-19-21(45(37,38)39)13-15-25(23)41-27/h7-9,12-15,18-19H,1-6,10-11,16-17H2,(H3-,32,33,34,35,36,37,38,39)/p+1.

What are the key properties of 6-[2-[3-[3-(5-carboxypentyl)-5-(trioxidanylsulfanyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-sulfo-1,3-benzoxazol-3-yl]hexanoic acid?

6-[2-[3-[3-(5-carboxypentyl)-5-(trioxidanylsulfanyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-sulfo-1,3-benzoxazol-3-yl]hexanoic acid has a molecular weight of 665.72 g/mol, XLogP of 5.44, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[3-(5-carboxypentyl)-5-(trioxidanylsulfanyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-sulfo-1,3-benzoxazol-3-yl]hexanoic acid is sourced from PubChem (CID 72500605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).