4-[(2Z)-2-[(E)-2-methyl-3-[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzo[f][1,3]benzoxazol-3-yl]butane-2-sulfonic acid

C34H35N2O8S2+ — CID 22974755

About 4-[(2Z)-2-[(E)-2-methyl-3-[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzo[f][1,3]benzoxazol-3-yl]butane-2-sulfonic acid

4-[(2Z)-2-[(E)-2-methyl-3-[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzo[f][1,3]benzoxazol-3-yl]butane-2-sulfonic acid (PubChem CID 22974755) has the molecular formula C34H35N2O8S2+ and a molecular weight of 663.79 g/mol. Its IUPAC name is 4-[(2Z)-2-[(E)-2-methyl-3-[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzo[f][1,3]benzoxazol-3-yl]butane-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2Z)-2-[(E)-2-methyl-3-[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzo[f][1,3]benzoxazol-3-yl]butane-2-sulfonic acid
• PubChem CID: 22974755
• Molecular Formula: C34H35N2O8S2+
• Molecular Weight: 663.79 g/mol
• Exact Mass: 663.18
• IUPAC Name: 4-[(2Z)-2-[(E)-2-methyl-3-[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzo[f][1,3]benzoxazol-3-yl]butane-2-sulfonic acid
• SMILES: CC(/C=C1\Oc2cc3ccccc3cc2N1CCC(C)S(=O)(=O)O)=C\c1oc2ccc3ccccc3c2[n+]1CCC(C)S(=O)(=O)O
• InChI: InChI=1S/C34H34N2O8S2/c1-22(18-32-35(16-14-23(2)45(37,38)39)29-20-26-9-4-5-10-27(26)21-31(29)44-32)19-33-36(17-15-24(3)46(40,41)42)34-28-11-7-6-8-25(28)12-13-30(34)43-33/h4-13,18-21,23-24H,14-17H2,1-3H3,(H-,37,38,39,40,41,42)/p+1
• InChIKey: FSKRSRKWMVWYRM-UHFFFAOYSA-O
• XLogP: 6.50
• TPSA: 138.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.79
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[(2Z)-2-[(E)-2-methyl-3-[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzo[f][1,3]benzoxazol-3-yl]butane-2-sulfonic acid?

The IUPAC name of 4-[(2Z)-2-[(E)-2-methyl-3-[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzo[f][1,3]benzoxazol-3-yl]butane-2-sulfonic acid (CID 22974755) is 4-[(2Z)-2-[(E)-2-methyl-3-[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzo[f][1,3]benzoxazol-3-yl]butane-2-sulfonic acid.

What is the SMILES notation for 4-[(2Z)-2-[(E)-2-methyl-3-[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzo[f][1,3]benzoxazol-3-yl]butane-2-sulfonic acid?

The canonical SMILES for 4-[(2Z)-2-[(E)-2-methyl-3-[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzo[f][1,3]benzoxazol-3-yl]butane-2-sulfonic acid is CC(/C=C1\Oc2cc3ccccc3cc2N1CCC(C)S(=O)(=O)O)=C\c1oc2ccc3ccccc3c2[n+]1CCC(C)S(=O)(=O)O.

What is the InChIKey of 4-[(2Z)-2-[(E)-2-methyl-3-[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzo[f][1,3]benzoxazol-3-yl]butane-2-sulfonic acid?

The InChIKey is FSKRSRKWMVWYRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H34N2O8S2/c1-22(18-32-35(16-14-23(2)45(37,38)39)29-20-26-9-4-5-10-27(26)21-31(29)44-32)19-33-36(17-15-24(3)46(40,41)42)34-28-11-7-6-8-25(28)12-13-30(34)43-33/h4-13,18-21,23-24H,14-17H2,1-3H3,(H-,37,38,39,40,41,42)/p+1.

What are the key properties of 4-[(2Z)-2-[(E)-2-methyl-3-[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzo[f][1,3]benzoxazol-3-yl]butane-2-sulfonic acid?

4-[(2Z)-2-[(E)-2-methyl-3-[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzo[f][1,3]benzoxazol-3-yl]butane-2-sulfonic acid has a molecular weight of 663.79 g/mol, XLogP of 6.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-[(E)-2-methyl-3-[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzo[f][1,3]benzoxazol-3-yl]butane-2-sulfonic acid is sourced from PubChem (CID 22974755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).