ethene;[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid

C27H27N2O6S+ — CID 91587623

About ethene;[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid

ethene;[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid (PubChem CID 91587623) has the molecular formula C27H27N2O6S+ and a molecular weight of 507.59 g/mol. Its IUPAC name is ethene;[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: ethene;[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid
• PubChem CID: 91587623
• Molecular Formula: C27H27N2O6S+
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.16
• IUPAC Name: ethene;[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid
• SMILES: C=C.CCN1C(=Cc2oc3ccc(OC)cc3[n+]2CS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C25H22N2O6S.C2H4/c1-3-26-20-13-18(17-7-5-4-6-8-17)9-11-22(20)32-24(26)15-25-27(16-34(28,29)30)21-14-19(31-2)10-12-23(21)33-25;1-2/h4-15H,3,16H2,1-2H3;1-2H2/p+1
• InChIKey: XMNZLYVVLUMYBX-UHFFFAOYSA-O
• XLogP: 5.26
• TPSA: 93.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 ethene;[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid?

The IUPAC name of ethene;[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid (CID 91587623) is ethene;[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid.

What is the SMILES notation for ethene;[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid?

The canonical SMILES for ethene;[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid is C=C.CCN1C(=Cc2oc3ccc(OC)cc3[n+]2CS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21.

What is the InChIKey of ethene;[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid?

The InChIKey is XMNZLYVVLUMYBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22N2O6S.C2H4/c1-3-26-20-13-18(17-7-5-4-6-8-17)9-11-22(20)32-24(26)15-25-27(16-34(28,29)30)21-14-19(31-2)10-12-23(21)33-25;1-2/h4-15H,3,16H2,1-2H3;1-2H2/p+1.

What are the key properties of ethene;[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid?

ethene;[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid has a molecular weight of 507.59 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethene;[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid is sourced from PubChem (CID 91587623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).