3-(1,2-diamino-3-ethoxycarbonylpyridin-1-ium-4-yl)-2,4,6-trimethylbenzenesulfonic acid

C17H22N3O5S+ — CID 140552624

IUPAC3-(1,2-diamino-3-ethoxycarbonylpyridin-1-ium-4-yl)-2,4,6-trimethylbenzenesulfonic acid
SMILESCCOC(=O)c1c(-c2c(C)cc(C)c(S(=O)(=O)O)c2C)cc[n+](N)c1N
InChIInChI=1S/C17H21N3O5S/c1-5-25-17(21)14-12(6-7-20(19)16(14)18)13-9(2)8-10(3)15(11(13)4)26(22,23)24/h6-8,18H,5,19H2,1-4H3,(H,22,23,24)/p+1
InChIKeySOLSPRUYPQDMQY-UHFFFAOYSA-O
MW380.45 g/mol
LogP1.29
Rot. Bonds4

About 3-(1,2-diamino-3-ethoxycarbonylpyridin-1-ium-4-yl)-2,4,6-trimethylbenzenesulfonic acid

3-(1,2-diamino-3-ethoxycarbonylpyridin-1-ium-4-yl)-2,4,6-trimethylbenzenesulfonic acid (PubChem CID 140552624) has the molecular formula C17H22N3O5S+ and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-(1,2-diamino-3-ethoxycarbonylpyridin-1-ium-4-yl)-2,4,6-trimethylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(1,2-diamino-3-ethoxycarbonylpyridin-1-ium-4-yl)-2,4,6-trimethylbenzenesulfonic acid
PubChem CID140552624
Molecular FormulaC17H22N3O5S+
Molecular Weight380.45 g/mol
Exact Mass380.13
IUPAC Name3-(1,2-diamino-3-ethoxycarbonylpyridin-1-ium-4-yl)-2,4,6-trimethylbenzenesulfonic acid
SMILESCCOC(=O)c1c(-c2c(C)cc(C)c(S(=O)(=O)O)c2C)cc[n+](N)c1N
InChIInChI=1S/C17H21N3O5S/c1-5-25-17(21)14-12(6-7-20(19)16(14)18)13-9(2)8-10(3)15(11(13)4)26(22,23)24/h6-8,18H,5,19H2,1-4H3,(H,22,23,24)/p+1
InChIKeySOLSPRUYPQDMQY-UHFFFAOYSA-O
XLogP1.29
TPSA136.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-diamino-3-ethoxycarbonylpyridin-1-ium-4-yl)-2,4,6-trimethylbenzenesulfonic acid?
The IUPAC name of 3-(1,2-diamino-3-ethoxycarbonylpyridin-1-ium-4-yl)-2,4,6-trimethylbenzenesulfonic acid (CID 140552624) is 3-(1,2-diamino-3-ethoxycarbonylpyridin-1-ium-4-yl)-2,4,6-trimethylbenzenesulfonic acid.
What is the SMILES notation for 3-(1,2-diamino-3-ethoxycarbonylpyridin-1-ium-4-yl)-2,4,6-trimethylbenzenesulfonic acid?
The canonical SMILES for 3-(1,2-diamino-3-ethoxycarbonylpyridin-1-ium-4-yl)-2,4,6-trimethylbenzenesulfonic acid is CCOC(=O)c1c(-c2c(C)cc(C)c(S(=O)(=O)O)c2C)cc[n+](N)c1N.
What is the InChIKey of 3-(1,2-diamino-3-ethoxycarbonylpyridin-1-ium-4-yl)-2,4,6-trimethylbenzenesulfonic acid?
The InChIKey is SOLSPRUYPQDMQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3O5S/c1-5-25-17(21)14-12(6-7-20(19)16(14)18)13-9(2)8-10(3)15(11(13)4)26(22,23)24/h6-8,18H,5,19H2,1-4H3,(H,22,23,24)/p+1.
What are the key properties of 3-(1,2-diamino-3-ethoxycarbonylpyridin-1-ium-4-yl)-2,4,6-trimethylbenzenesulfonic acid?
3-(1,2-diamino-3-ethoxycarbonylpyridin-1-ium-4-yl)-2,4,6-trimethylbenzenesulfonic acid has a molecular weight of 380.45 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-diamino-3-ethoxycarbonylpyridin-1-ium-4-yl)-2,4,6-trimethylbenzenesulfonic acid is sourced from PubChem (CID 140552624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).