3-(1-amino-3-phenylmethoxypyridin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonate

C21H22N2O4S — CID 139642496

IUPAC3-(1-amino-3-phenylmethoxypyridin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1-c1c(OCc2ccccc2)ccc[n+]1N
InChIInChI=1S/C21H22N2O4S/c1-14-12-15(2)21(28(24,25)26)16(3)19(14)20-18(10-7-11-23(20)22)27-13-17-8-5-4-6-9-17/h4-12H,13,22H2,1-3H3
InChIKeyMITQLOHMPNXIDS-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.76
Rot. Bonds5

About 3-(1-amino-3-phenylmethoxypyridin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonate

3-(1-amino-3-phenylmethoxypyridin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonate (PubChem CID 139642496) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-(1-amino-3-phenylmethoxypyridin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name3-(1-amino-3-phenylmethoxypyridin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonate
PubChem CID139642496
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name3-(1-amino-3-phenylmethoxypyridin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1-c1c(OCc2ccccc2)ccc[n+]1N
InChIInChI=1S/C21H22N2O4S/c1-14-12-15(2)21(28(24,25)26)16(3)19(14)20-18(10-7-11-23(20)22)27-13-17-8-5-4-6-9-17/h4-12H,13,22H2,1-3H3
InChIKeyMITQLOHMPNXIDS-UHFFFAOYSA-N
XLogP2.76
TPSA96.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.76
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'}

Analyze 3-(1-amino-3-phenylmethoxypyridin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 86618780
4-[[4-[(1-amino-2-bromopyridin-1-ium-3-yl)oxymethyl]phenyl]methyl]-2,6-dimethylbenzenesulfonic acid
CID 145001514
2-hydroxy-3-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 141442254
1-methyl-2-phenyl-3-phenylmethoxybenzene
CID 170694613
4-methyl-2-(2-phenylmethoxyphenyl)-3-(3-phenylpropyl)benzenesulfonate
CID 131718834
1,2-dimethyl-5-phenyl-3-phenylmethoxybenzene
CID 175309090
2,3-dimethyl-4-phenylmethoxybenzenesulfonamide
CID 43342343
1-bromo-2-methyl-4,5-bis(phenylmethoxy)benzene
CID 135397184
2,4,6-trimethyl-N-(3-phenylmethoxy-2-pyridinyl)benzenesulfonamide
CID 137396760
sodium 5-methoxy-2-phenylmethoxybenzenesulfonate
CID 112758476
4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene
CID 75487824
2-methoxy-4-methyl-5-phenylmethoxybenzaldehyde
CID 71394668

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-3-phenylmethoxypyridin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 3-(1-amino-3-phenylmethoxypyridin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonate (CID 139642496) is 3-(1-amino-3-phenylmethoxypyridin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 3-(1-amino-3-phenylmethoxypyridin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 3-(1-amino-3-phenylmethoxypyridin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1-c1c(OCc2ccccc2)ccc[n+]1N.
What is the InChIKey of 3-(1-amino-3-phenylmethoxypyridin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonate?
The InChIKey is MITQLOHMPNXIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14-12-15(2)21(28(24,25)26)16(3)19(14)20-18(10-7-11-23(20)22)27-13-17-8-5-4-6-9-17/h4-12H,13,22H2,1-3H3.
What are the key properties of 3-(1-amino-3-phenylmethoxypyridin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonate?
3-(1-amino-3-phenylmethoxypyridin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonate has a molecular weight of 398.48 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-3-phenylmethoxypyridin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 139642496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).