2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate

C24H21N3O4S — CID 73453197

IUPAC2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate
SMILESCc1ccc(S(=O)(=O)N=C2C(=O)c3ccccc3C([O-])=C2[n+]2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H21N3O4S/c1-16-8-10-18(11-9-16)32(30,31)25-21-22(27-14-12-17(13-15-27)26(2)3)24(29)20-7-5-4-6-19(20)23(21)28/h4-15H,1-3H3
InChIKeyZRZLMZMIHCZDLX-UHFFFAOYSA-N
MW447.52 g/mol
LogP2.06
Rot. Bonds4

About 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate (PubChem CID 73453197) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate.

Molecular Properties

Compound Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate
PubChem CID73453197
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate
SMILESCc1ccc(S(=O)(=O)N=C2C(=O)c3ccccc3C([O-])=C2[n+]2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H21N3O4S/c1-16-8-10-18(11-9-16)32(30,31)25-21-22(27-14-12-17(13-15-27)26(2)3)24(29)20-7-5-4-6-19(20)23(21)28/h4-15H,1-3H3
InChIKeyZRZLMZMIHCZDLX-UHFFFAOYSA-N
XLogP2.06
TPSA93.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.06
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-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate?
The IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate (CID 73453197) is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate.
What is the SMILES notation for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate?
The canonical SMILES for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate is Cc1ccc(S(=O)(=O)N=C2C(=O)c3ccccc3C([O-])=C2[n+]2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate?
The InChIKey is ZRZLMZMIHCZDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-16-8-10-18(11-9-16)32(30,31)25-21-22(27-14-12-17(13-15-27)26(2)3)24(29)20-7-5-4-6-19(20)23(21)28/h4-15H,1-3H3.
What are the key properties of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate?
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate has a molecular weight of 447.52 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate is sourced from PubChem (CID 73453197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).