2-[4-(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate

C28H29ClN4O6S — CID 10650956

IUPAC2-[4-(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate
SMILESCCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)N=C(N)N)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C28H29N4O2S.ClHO4/c1-2-3-14-25-19-23(21-10-6-4-7-11-21)20-27(22-12-8-5-9-13-22)32(25)24-15-17-26(18-16-24)35(33,34)31-28(29)30;2-1(3,4)5/h4-13,15-20H,2-3,14H2,1H3,(H4,29,30,31);(H,2,3,4,5)/q+1;/p-1
InChIKeyCNQZRTGFXCRHNM-UHFFFAOYSA-M
MW585.08 g/mol
LogP-0.15
Rot. Bonds8

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

2-[4-(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate (PubChem CID 10650956) has the molecular formula C28H29ClN4O6S and a molecular weight of 585.08 g/mol. Its IUPAC name is 2-[4-(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate.

Molecular Properties

Compound Name2-[4-(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate
PubChem CID10650956
Molecular FormulaC28H29ClN4O6S
Molecular Weight585.08 g/mol
Exact Mass584.15
IUPAC Name2-[4-(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate
SMILESCCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)N=C(N)N)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C28H29N4O2S.ClHO4/c1-2-3-14-25-19-23(21-10-6-4-7-11-21)20-27(22-12-8-5-9-13-22)32(25)24-15-17-26(18-16-24)35(33,34)31-28(29)30;2-1(3,4)5/h4-13,15-20H,2-3,14H2,1H3,(H4,29,30,31);(H,2,3,4,5)/q+1;/p-1
InChIKeyCNQZRTGFXCRHNM-UHFFFAOYSA-M
XLogP-0.15
TPSA194.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.08
LogP ≤ 5-0.15
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

4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
CID 10768529
2-[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate
CID 10838457
2-[4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]phenyl]sulfonylguanidine
CID 10602464
N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)propanamide
CID 10793799
5-[[4-(2,6-dibutyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
CID 11262485
3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate
CID 12647559
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
2,6-dibutyl-4-phenyl-1-(2H-tetrazol-5-yl)pyridin-1-ium
CID 11782623
4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol
CID 11146226
2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate
CID 10504949
2,4-diphenyl-6-propyl-1-(2H-tetrazol-5-yl)pyridin-1-ium
CID 10914805
2-phenylethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate
CID 3799304

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate?
The IUPAC name of 2-[4-(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate (CID 10650956) is 2-[4-(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate.
What is the SMILES notation for 2-[4-(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate?
The canonical SMILES for 2-[4-(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate is CCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[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-butyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate?
The InChIKey is CNQZRTGFXCRHNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H29N4O2S.ClHO4/c1-2-3-14-25-19-23(21-10-6-4-7-11-21)20-27(22-12-8-5-9-13-22)32(25)24-15-17-26(18-16-24)35(33,34)31-28(29)30;2-1(3,4)5/h4-13,15-20H,2-3,14H2,1H3,(H4,29,30,31);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-[4-(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate?
2-[4-(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate has a molecular weight of 585.08 g/mol, XLogP of -0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate is sourced from PubChem (CID 10650956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).