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

C35H36N2NaO8S2+ — CID 59100656

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

sodium 4-[2-[2-[[3-(4-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 59100656) has the molecular formula C35H36N2NaO8S2+ and a molecular weight of 699.80 g/mol. Its IUPAC name is sodium 4-[2-[2-[[3-(4-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: sodium 4-[2-[2-[[3-(4-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: 59100656
• Molecular Formula: C35H36N2NaO8S2+
• Molecular Weight: 699.80 g/mol
• Exact Mass: 699.18
• IUPAC Name: sodium 4-[2-[2-[[3-(4-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(=Cc1oc2ccc3ccccc3c2[n+]1CCC(C)S(=O)(=O)[O-])C=C1Oc2cc3ccccc3cc2N1CCCCS(=O)(=O)O.[Na+]
• InChI: InChI=1S/C35H36N2O8S2.Na/c1-3-25(20-33-36(17-8-9-19-46(38,39)40)30-22-27-11-4-5-12-28(27)23-32(30)45-33)21-34-37(18-16-24(2)47(41,42)43)35-29-13-7-6-10-26(29)14-15-31(35)44-34;/h4-7,10-15,20-24H,3,8-9,16-19H2,1-2H3,(H-,38,39,40,41,42,43);/q;+1
• InChIKey: VUSUHOFNGLWCBE-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 141.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.80
LogP ≤ 5	3.56
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 sodium 4-[2-[2-[[3-(4-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 sodium 4-[2-[2-[[3-(4-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 59100656) is sodium 4-[2-[2-[[3-(4-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 sodium 4-[2-[2-[[3-(4-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 sodium 4-[2-[2-[[3-(4-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(=Cc1oc2ccc3ccccc3c2[n+]1CCC(C)S(=O)(=O)[O-])C=C1Oc2cc3ccccc3cc2N1CCCCS(=O)(=O)O.[Na+].

What is the InChIKey of sodium 4-[2-[2-[[3-(4-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 VUSUHOFNGLWCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O8S2.Na/c1-3-25(20-33-36(17-8-9-19-46(38,39)40)30-22-27-11-4-5-12-28(27)23-32(30)45-33)21-34-37(18-16-24(2)47(41,42)43)35-29-13-7-6-10-26(29)14-15-31(35)44-34;/h4-7,10-15,20-24H,3,8-9,16-19H2,1-2H3,(H-,38,39,40,41,42,43);/q;+1.

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

sodium 4-[2-[2-[[3-(4-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 699.80 g/mol, XLogP of 3.56, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[2-[2-[[3-(4-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 59100656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).