3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl pyridine-2-carboxylate chloride

C15H17ClN2O4 — CID 10758369

IUPAC3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl pyridine-2-carboxylate chloride
SMILESCc1c(O)c(O)cc[n+]1CCCOC(=O)c1ccccn1.[Cl-]
InChIInChI=1S/C15H16N2O4.ClH/c1-11-14(19)13(18)6-9-17(11)8-4-10-21-15(20)12-5-2-3-7-16-12;/h2-3,5-7,9,19H,4,8,10H2,1H3;1H
InChIKeyFAGAQIWSYQNFAB-UHFFFAOYSA-N
MW324.76 g/mol
LogP-1.66
Rot. Bonds5

About 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl pyridine-2-carboxylate chloride

3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl pyridine-2-carboxylate chloride (PubChem CID 10758369) has the molecular formula C15H17ClN2O4 and a molecular weight of 324.76 g/mol. Its IUPAC name is 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl pyridine-2-carboxylate chloride.

Molecular Properties

Compound Name3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl pyridine-2-carboxylate chloride
PubChem CID10758369
Molecular FormulaC15H17ClN2O4
Molecular Weight324.76 g/mol
Exact Mass324.09
IUPAC Name3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl pyridine-2-carboxylate chloride
SMILESCc1c(O)c(O)cc[n+]1CCCOC(=O)c1ccccn1.[Cl-]
InChIInChI=1S/C15H16N2O4.ClH/c1-11-14(19)13(18)6-9-17(11)8-4-10-21-15(20)12-5-2-3-7-16-12;/h2-3,5-7,9,19H,4,8,10H2,1H3;1H
InChIKeyFAGAQIWSYQNFAB-UHFFFAOYSA-N
XLogP-1.66
TPSA83.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 5-1.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl 4-ethoxybenzoate
CID 10595157
ethyl pyridine-2-carboxylate
CID 17307
3-triethoxysilylpropyl pyridine-2-carboxylate
CID 68836141
2-(methylamino)ethyl pyridine-2-carboxylate
CID 23103066
2-trimethoxysilylethyl pyridine-2-carboxylate
CID 68835998
3-dimethoxysilylbutyl pyridine-2-carboxylate
CID 154185304
2-acetamidoethyl pyridine-2-carboxylate
CID 141131382
[2,4,6-trimethyl-3-(pyridine-2-carbonyloxymethyl)phenyl]methyl pyridine-2-carboxylate
CID 7866588
4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate
CID 18074643
2-ethylhexyl pyridine-2-carboxylate
CID 46198409
2-methylpentyl pyridine-2-carboxylate
CID 150671770
(4-amino-2,3-dimethyl-4-oxobutyl) pyridine-2-carboxylate
CID 67908094

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl pyridine-2-carboxylate chloride?
The IUPAC name of 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl pyridine-2-carboxylate chloride (CID 10758369) is 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl pyridine-2-carboxylate chloride.
What is the SMILES notation for 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl pyridine-2-carboxylate chloride?
The canonical SMILES for 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl pyridine-2-carboxylate chloride is Cc1c(O)c(O)cc[n+]1CCCOC(=O)c1ccccn1.[Cl-].
What is the InChIKey of 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl pyridine-2-carboxylate chloride?
The InChIKey is FAGAQIWSYQNFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4.ClH/c1-11-14(19)13(18)6-9-17(11)8-4-10-21-15(20)12-5-2-3-7-16-12;/h2-3,5-7,9,19H,4,8,10H2,1H3;1H.
What are the key properties of 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl pyridine-2-carboxylate chloride?
3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl pyridine-2-carboxylate chloride has a molecular weight of 324.76 g/mol, XLogP of -1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl pyridine-2-carboxylate chloride is sourced from PubChem (CID 10758369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).