2-[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate

C20H21ClN4O6S — CID 10838457

IUPAC2-[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc(S(=O)(=O)N=C(N)N)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H21N4O2S.ClHO4/c1-14-12-17(16-6-4-3-5-7-16)13-15(2)24(14)18-8-10-19(11-9-18)27(25,26)23-20(21)22;2-1(3,4)5/h3-13H,1-2H3,(H4,21,22,23);(H,2,3,4,5)/q+1;/p-1
InChIKeyQZTFFJUMSHUWBO-UHFFFAOYSA-M
MW480.93 g/mol
LogP-2.55
Rot. Bonds4

About 2-[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate

2-[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate (PubChem CID 10838457) has the molecular formula C20H21ClN4O6S and a molecular weight of 480.93 g/mol. Its IUPAC name is 2-[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate.

Molecular Properties

Compound Name2-[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate
PubChem CID10838457
Molecular FormulaC20H21ClN4O6S
Molecular Weight480.93 g/mol
Exact Mass480.09
IUPAC Name2-[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc(S(=O)(=O)N=C(N)N)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H21N4O2S.ClHO4/c1-14-12-17(16-6-4-3-5-7-16)13-15(2)24(14)18-8-10-19(11-9-18)27(25,26)23-20(21)22;2-1(3,4)5/h3-13H,1-2H3,(H4,21,22,23);(H,2,3,4,5)/q+1;/p-1
InChIKeyQZTFFJUMSHUWBO-UHFFFAOYSA-M
XLogP-2.55
TPSA194.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 5-2.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]phenyl]sulfonylguanidine
CID 10602464
2-[4-(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate
CID 10650956
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
N'-(4-methylphenyl)sulfonyl-4-phenylbenzenecarboximidamide
CID 171485898
[5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfonylazanide
CID 10436088
2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate
CID 10504949
2,6-dimethyl-1-phenoxathiin-2-yl-4-phenylpyridin-1-ium perchlorate
CID 10696142
4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid
CID 3698598
N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)propanamide
CID 10793799
1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate
CID 54607926
2-methyl-1,4,6-triphenylpyridin-1-ium
CID 3702073
5-[[4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
CID 11158129

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate?
The IUPAC name of 2-[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate (CID 10838457) is 2-[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate.
What is the SMILES notation for 2-[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate?
The canonical SMILES for 2-[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate is Cc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc(S(=O)(=O)N=C(N)N)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate?
The InChIKey is QZTFFJUMSHUWBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N4O2S.ClHO4/c1-14-12-17(16-6-4-3-5-7-16)13-15(2)24(14)18-8-10-19(11-9-18)27(25,26)23-20(21)22;2-1(3,4)5/h3-13H,1-2H3,(H4,21,22,23);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate?
2-[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate has a molecular weight of 480.93 g/mol, XLogP of -2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate is sourced from PubChem (CID 10838457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).