2-(3-benzylimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate

C27H21N3O4S — CID 1394697

IUPAC2-(3-benzylimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate
SMILESCc1ccc(S(=O)(=O)N=C2C(=O)c3ccccc3C([O-])=C2n2cc[n+](Cc3ccccc3)c2)cc1
InChIInChI=1S/C27H21N3O4S/c1-19-11-13-21(14-12-19)35(33,34)28-24-25(27(32)23-10-6-5-9-22(23)26(24)31)30-16-15-29(18-30)17-20-7-3-2-4-8-20/h2-16,18H,17H2,1H3
InChIKeyWSIUAOGSFRZZHX-UHFFFAOYSA-N
MW483.55 g/mol
LogP2.84
Rot. Bonds5

About 2-(3-benzylimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate

2-(3-benzylimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate (PubChem CID 1394697) has the molecular formula C27H21N3O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is 2-(3-benzylimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate.

Molecular Properties

Compound Name2-(3-benzylimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate
PubChem CID1394697
Molecular FormulaC27H21N3O4S
Molecular Weight483.55 g/mol
Exact Mass483.13
IUPAC Name2-(3-benzylimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate
SMILESCc1ccc(S(=O)(=O)N=C2C(=O)c3ccccc3C([O-])=C2n2cc[n+](Cc3ccccc3)c2)cc1
InChIInChI=1S/C27H21N3O4S/c1-19-11-13-21(14-12-19)35(33,34)28-24-25(27(32)23-10-6-5-9-22(23)26(24)31)30-16-15-29(18-30)17-20-7-3-2-4-8-20/h2-16,18H,17H2,1H3
InChIKeyWSIUAOGSFRZZHX-UHFFFAOYSA-N
XLogP2.84
TPSA95.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate?
The IUPAC name of 2-(3-benzylimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate (CID 1394697) is 2-(3-benzylimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate.
What is the SMILES notation for 2-(3-benzylimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate?
The canonical SMILES for 2-(3-benzylimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate is Cc1ccc(S(=O)(=O)N=C2C(=O)c3ccccc3C([O-])=C2n2cc[n+](Cc3ccccc3)c2)cc1.
What is the InChIKey of 2-(3-benzylimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate?
The InChIKey is WSIUAOGSFRZZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4S/c1-19-11-13-21(14-12-19)35(33,34)28-24-25(27(32)23-10-6-5-9-22(23)26(24)31)30-16-15-29(18-30)17-20-7-3-2-4-8-20/h2-16,18H,17H2,1H3.
What are the key properties of 2-(3-benzylimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate?
2-(3-benzylimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate has a molecular weight of 483.55 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylimidazol-3-ium-1-yl)-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate is sourced from PubChem (CID 1394697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).