4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate

C21H24N2O4S — CID 86618780

IUPAC4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.N[n+]1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C12H13N2O.C9H12O3S/c13-14-8-6-12(7-9-14)15-10-11-4-2-1-3-5-11;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h1-9H,10,13H2;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1
InChIKeyFCAZXGPYOGGXJC-UHFFFAOYSA-M
MW400.50 g/mol
LogP2.78
Rot. Bonds4

About 4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate

4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate (PubChem CID 86618780) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
PubChem CID86618780
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.N[n+]1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C12H13N2O.C9H12O3S/c13-14-8-6-12(7-9-14)15-10-11-4-2-1-3-5-11;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h1-9H,10,13H2;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1
InChIKeyFCAZXGPYOGGXJC-UHFFFAOYSA-M
XLogP2.78
TPSA96.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 175150056
3-(1-amino-3-phenylmethoxypyridin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonate
CID 139642496
2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12887724
5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 154675263
2,4,6-trimethyl-N-phenylmethoxybenzenesulfonamide
CID 60681294
1,3-bis[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-5-methylbenzene
CID 102395902
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 126068356
4-phenylmethoxybenzenesulfonic acid;hydrochloride
CID 174829629
phenoxymethylbenzene;sulfuric acid
CID 68982967
1,3-dimethyl-5-(phenoxymethyl)benzene
CID 20649368
5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 123147053
4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate
CID 14244821

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate (CID 86618780) is 4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.N[n+]1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
The InChIKey is FCAZXGPYOGGXJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N2O.C9H12O3S/c13-14-8-6-12(7-9-14)15-10-11-4-2-1-3-5-11;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h1-9H,10,13H2;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1.
What are the key properties of 4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate has a molecular weight of 400.50 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 86618780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).