1-[4-(1-methoxypropoxy)butyl]pyridin-1-ium-3-carboxylic acid

C14H22NO4+ — CID 70451642

IUPAC1-[4-(1-methoxypropoxy)butyl]pyridin-1-ium-3-carboxylic acid
SMILESCCC(OC)OCCCC[n+]1cccc(C(=O)O)c1
InChIInChI=1S/C14H21NO4/c1-3-13(18-2)19-10-5-4-8-15-9-6-7-12(11-15)14(16)17/h6-7,9,11,13H,3-5,8,10H2,1-2H3/p+1
InChIKeyFAHOSFBESUEMHE-UHFFFAOYSA-O
MW268.33 g/mol
LogP1.85
Rot. Bonds9

About 1-[4-(1-methoxypropoxy)butyl]pyridin-1-ium-3-carboxylic acid

1-[4-(1-methoxypropoxy)butyl]pyridin-1-ium-3-carboxylic acid (PubChem CID 70451642) has the molecular formula C14H22NO4+ and a molecular weight of 268.33 g/mol. Its IUPAC name is 1-[4-(1-methoxypropoxy)butyl]pyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1-methoxypropoxy)butyl]pyridin-1-ium-3-carboxylic acid
PubChem CID70451642
Molecular FormulaC14H22NO4+
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Name1-[4-(1-methoxypropoxy)butyl]pyridin-1-ium-3-carboxylic acid
SMILESCCC(OC)OCCCC[n+]1cccc(C(=O)O)c1
InChIInChI=1S/C14H21NO4/c1-3-13(18-2)19-10-5-4-8-15-9-6-7-12(11-15)14(16)17/h6-7,9,11,13H,3-5,8,10H2,1-2H3/p+1
InChIKeyFAHOSFBESUEMHE-UHFFFAOYSA-O
XLogP1.85
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid
CID 67320816
ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide
CID 18527133
1-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropoxy)ethoxy]ethyl]pyridin-1-ium-3-carboxylic acid
CID 15058564
1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide
CID 10009159
1-dodecylpyridin-1-ium-3-carboxamide iodide
CID 10598096
1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide
CID 10009158
1-dodecylpyridin-1-ium-3-carboxamide;hydrobromide
CID 126959750
1-hexylpyridin-1-ium-3-carboxamide iodide
CID 10520679
2-amino-4-(3-carboxypyridin-1-ium-1-yl)butanoate
CID 163192845
1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride
CID 69331044
3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid
CID 79538518
methyl 1-[5-(2-amino-2-oxoethyl)sulfonylpentyl]pyridin-1-ium-3-carboxylate bromide
CID 134822285

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methoxypropoxy)butyl]pyridin-1-ium-3-carboxylic acid?
The IUPAC name of 1-[4-(1-methoxypropoxy)butyl]pyridin-1-ium-3-carboxylic acid (CID 70451642) is 1-[4-(1-methoxypropoxy)butyl]pyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-[4-(1-methoxypropoxy)butyl]pyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-[4-(1-methoxypropoxy)butyl]pyridin-1-ium-3-carboxylic acid is CCC(OC)OCCCC[n+]1cccc(C(=O)O)c1.
What is the InChIKey of 1-[4-(1-methoxypropoxy)butyl]pyridin-1-ium-3-carboxylic acid?
The InChIKey is FAHOSFBESUEMHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21NO4/c1-3-13(18-2)19-10-5-4-8-15-9-6-7-12(11-15)14(16)17/h6-7,9,11,13H,3-5,8,10H2,1-2H3/p+1.
What are the key properties of 1-[4-(1-methoxypropoxy)butyl]pyridin-1-ium-3-carboxylic acid?
1-[4-(1-methoxypropoxy)butyl]pyridin-1-ium-3-carboxylic acid has a molecular weight of 268.33 g/mol, XLogP of 1.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methoxypropoxy)butyl]pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 70451642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).