nitro 1-dodecylpyridin-1-ium-3-carboxylate chloride

C18H29ClN2O4 — CID 13430590

IUPACnitro 1-dodecylpyridin-1-ium-3-carboxylate chloride
SMILESCCCCCCCCCCCC[n+]1cccc(C(=O)O[N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C18H29N2O4.ClH/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-13-17(16-19)18(21)24-20(22)23;/h12-13,15-16H,2-11,14H2,1H3;1H/q+1;/p-1
InChIKeyLBKKJSHJHDJEKV-UHFFFAOYSA-M
MW372.89 g/mol
LogP1.25
Rot. Bonds13

About nitro 1-dodecylpyridin-1-ium-3-carboxylate chloride

nitro 1-dodecylpyridin-1-ium-3-carboxylate chloride (PubChem CID 13430590) has the molecular formula C18H29ClN2O4 and a molecular weight of 372.89 g/mol. Its IUPAC name is nitro 1-dodecylpyridin-1-ium-3-carboxylate chloride.

Molecular Properties

Compound Namenitro 1-dodecylpyridin-1-ium-3-carboxylate chloride
PubChem CID13430590
Molecular FormulaC18H29ClN2O4
Molecular Weight372.89 g/mol
Exact Mass372.18
IUPAC Namenitro 1-dodecylpyridin-1-ium-3-carboxylate chloride
SMILESCCCCCCCCCCCC[n+]1cccc(C(=O)O[N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C18H29N2O4.ClH/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-13-17(16-19)18(21)24-20(22)23;/h12-13,15-16H,2-11,14H2,1H3;1H/q+1;/p-1
InChIKeyLBKKJSHJHDJEKV-UHFFFAOYSA-M
XLogP1.25
TPSA73.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.89
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-dodecylpyridin-1-ium-3-carboxamide iodide
CID 10598096
1-dodecylpyridin-1-ium-3-carboxamide;hydrobromide
CID 126959750
1-hexylpyridin-1-ium-3-carboxamide iodide
CID 10520679
1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride
CID 44660229
ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide
CID 18527133
1-hexylpyridin-1-ium-3-carboximidate;hydrobromide
CID 138398928
1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide
CID 14009536
1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide
CID 10009159
1-hexadecylpyridin-1-ium;nitric acid
CID 174949027
3-butyl-1-octylpyridin-1-ium acetate
CID 171569545
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
1-decyl-3-ethylpyridin-1-ium;methanesulfonic acid
CID 175583411

Frequently Asked Questions

What is the IUPAC name of nitro 1-dodecylpyridin-1-ium-3-carboxylate chloride?
The IUPAC name of nitro 1-dodecylpyridin-1-ium-3-carboxylate chloride (CID 13430590) is nitro 1-dodecylpyridin-1-ium-3-carboxylate chloride.
What is the SMILES notation for nitro 1-dodecylpyridin-1-ium-3-carboxylate chloride?
The canonical SMILES for nitro 1-dodecylpyridin-1-ium-3-carboxylate chloride is CCCCCCCCCCCC[n+]1cccc(C(=O)O[N+](=O)[O-])c1.[Cl-].
What is the InChIKey of nitro 1-dodecylpyridin-1-ium-3-carboxylate chloride?
The InChIKey is LBKKJSHJHDJEKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H29N2O4.ClH/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-13-17(16-19)18(21)24-20(22)23;/h12-13,15-16H,2-11,14H2,1H3;1H/q+1;/p-1.
What are the key properties of nitro 1-dodecylpyridin-1-ium-3-carboxylate chloride?
nitro 1-dodecylpyridin-1-ium-3-carboxylate chloride has a molecular weight of 372.89 g/mol, XLogP of 1.25, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 1-dodecylpyridin-1-ium-3-carboxylate chloride is sourced from PubChem (CID 13430590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).