4-[2-[(E)-2-[(Z)-[3-(3-sulfobutyl)benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonate

C35H36N2O8S2 — CID 20731321

About 4-[2-[(E)-2-[(Z)-[3-(3-sulfobutyl)benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonate

4-[2-[(E)-2-[(Z)-[3-(3-sulfobutyl)benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonate (PubChem CID 20731321) has the molecular formula C35H36N2O8S2 and a molecular weight of 676.81 g/mol. Its IUPAC name is 4-[2-[(E)-2-[(Z)-[3-(3-sulfobutyl)benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[(E)-2-[(Z)-[3-(3-sulfobutyl)benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonate
• PubChem CID: 20731321
• Molecular Formula: C35H36N2O8S2
• Molecular Weight: 676.81 g/mol
• Exact Mass: 676.19
• IUPAC Name: 4-[2-[(E)-2-[(Z)-[3-(3-sulfobutyl)benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonate
• SMILES: CCC(/C=C1\Oc2cc3ccccc3cc2N1CCC(C)S(=O)(=O)O)=C\c1oc2ccc3ccccc3c2[n+]1CCC(C)S(=O)(=O)[O-]
• InChI: InChI=1S/C35H36N2O8S2/c1-4-25(19-33-36(17-15-23(2)46(38,39)40)30-21-27-10-5-6-11-28(27)22-32(30)45-33)20-34-37(18-16-24(3)47(41,42)43)35-29-12-8-7-9-26(29)13-14-31(35)44-34/h5-14,19-24H,4,15-18H2,1-3H3,(H-,38,39,40,41,42,43)
• InChIKey: ARSMDLJWPDJAEQ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 141.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.81
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-[(E)-2-[(Z)-[3-(3-sulfobutyl)benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonate?

The IUPAC name of 4-[2-[(E)-2-[(Z)-[3-(3-sulfobutyl)benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonate (CID 20731321) is 4-[2-[(E)-2-[(Z)-[3-(3-sulfobutyl)benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonate.

What is the SMILES notation for 4-[2-[(E)-2-[(Z)-[3-(3-sulfobutyl)benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonate?

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

What is the InChIKey of 4-[2-[(E)-2-[(Z)-[3-(3-sulfobutyl)benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonate?

The InChIKey is ARSMDLJWPDJAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O8S2/c1-4-25(19-33-36(17-15-23(2)46(38,39)40)30-21-27-10-5-6-11-28(27)22-32(30)45-33)20-34-37(18-16-24(3)47(41,42)43)35-29-12-8-7-9-26(29)13-14-31(35)44-34/h5-14,19-24H,4,15-18H2,1-3H3,(H-,38,39,40,41,42,43).

What are the key properties of 4-[2-[(E)-2-[(Z)-[3-(3-sulfobutyl)benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonate?

4-[2-[(E)-2-[(Z)-[3-(3-sulfobutyl)benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonate has a molecular weight of 676.81 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(E)-2-[(Z)-[3-(3-sulfobutyl)benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonate is sourced from PubChem (CID 20731321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).