4-[5,6-dichloro-3-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-2-sulfonic acid

C30H32Cl2N3O7S2+ — CID 90990688

About 4-[5,6-dichloro-3-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-2-sulfonic acid

4-[5,6-dichloro-3-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-2-sulfonic acid (PubChem CID 90990688) has the molecular formula C30H32Cl2N3O7S2+ and a molecular weight of 681.64 g/mol. Its IUPAC name is 4-[5,6-dichloro-3-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-[5,6-dichloro-3-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-2-sulfonic acid
• PubChem CID: 90990688
• Molecular Formula: C30H32Cl2N3O7S2+
• Molecular Weight: 681.64 g/mol
• Exact Mass: 680.11
• IUPAC Name: 4-[5,6-dichloro-3-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-2-sulfonic acid
• SMILES: CC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1N(C)c2cc(Cl)c(Cl)cc2N1CCC(C)S(=O)(=O)O
• InChI: InChI=1S/C30H31Cl2N3O7S2/c1-19(15-28-33(3)25-17-23(31)24(32)18-26(25)34(28)13-11-20(2)44(39,40)41)16-29-35(12-6-14-43(36,37)38)30-22-8-5-4-7-21(22)9-10-27(30)42-29/h4-5,7-10,15-18,20H,6,11-14H2,1-3H3,(H-,36,37,38,39,40,41)/p+1
• InChIKey: BGJXZKIBALWZKT-UHFFFAOYSA-O
• XLogP: 6.33
• TPSA: 132.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.64
LogP ≤ 5	6.33
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-[5,6-dichloro-3-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-2-sulfonic acid?

The IUPAC name of 4-[5,6-dichloro-3-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-2-sulfonic acid (CID 90990688) is 4-[5,6-dichloro-3-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-2-sulfonic acid.

What is the SMILES notation for 4-[5,6-dichloro-3-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-2-sulfonic acid?

The canonical SMILES for 4-[5,6-dichloro-3-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-2-sulfonic acid is CC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1N(C)c2cc(Cl)c(Cl)cc2N1CCC(C)S(=O)(=O)O.

What is the InChIKey of 4-[5,6-dichloro-3-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-2-sulfonic acid?

The InChIKey is BGJXZKIBALWZKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31Cl2N3O7S2/c1-19(15-28-33(3)25-17-23(31)24(32)18-26(25)34(28)13-11-20(2)44(39,40)41)16-29-35(12-6-14-43(36,37)38)30-22-8-5-4-7-21(22)9-10-27(30)42-29/h4-5,7-10,15-18,20H,6,11-14H2,1-3H3,(H-,36,37,38,39,40,41)/p+1.

What are the key properties of 4-[5,6-dichloro-3-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-2-sulfonic acid?

4-[5,6-dichloro-3-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-2-sulfonic acid has a molecular weight of 681.64 g/mol, XLogP of 6.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5,6-dichloro-3-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-2-sulfonic acid is sourced from PubChem (CID 90990688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).