1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide;dodecanoate

C30H52N2O3 — CID 121483382

IUPAC1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide;dodecanoate
SMILESCCCCCCCCCCCC(=O)[O-].CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C18H28N2O.C12H24O2/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);2-11H2,1H3,(H,13,14)
InChIKeyWTKIUELJUUUABO-UHFFFAOYSA-N
MW488.76 g/mol
LogP5.14
Rot. Bonds15

About 1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide;dodecanoate

1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide;dodecanoate (PubChem CID 121483382) has the molecular formula C30H52N2O3 and a molecular weight of 488.76 g/mol. Its IUPAC name is 1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide;dodecanoate.

Molecular Properties

Compound Name1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide;dodecanoate
PubChem CID121483382
Molecular FormulaC30H52N2O3
Molecular Weight488.76 g/mol
Exact Mass488.40
IUPAC Name1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide;dodecanoate
SMILESCCCCCCCCCCCC(=O)[O-].CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C18H28N2O.C12H24O2/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);2-11H2,1H3,(H,13,14)
InChIKeyWTKIUELJUUUABO-UHFFFAOYSA-N
XLogP5.14
TPSA73.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.76
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide
CID 24848321
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride;hydrate
CID 53262281
N-(2,6-dimethylphenyl)-1-methylpiperidin-1-ium-2-carboxamide
CID 24848322
N-(2,6-dimethylphenyl)-1-methylpiperidin-1-ium-2-carboxamide chloride
CID 517315
(1R)-2-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide;dodecanoic acid
CID 159336063
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
(2S,4R)-4-(2-chloroethyl)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide chloride
CID 159335658
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
CID 77242336
octadecyl N-(2,6-dimethylphenyl)carbamate
CID 10002058
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide chloride
CID 154730536
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;methanol
CID 66709536
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;phosphoric acid
CID 66615074

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide;dodecanoate?
The IUPAC name of 1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide;dodecanoate (CID 121483382) is 1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide;dodecanoate.
What is the SMILES notation for 1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide;dodecanoate?
The canonical SMILES for 1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide;dodecanoate is CCCCCCCCCCCC(=O)[O-].CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C.
What is the InChIKey of 1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide;dodecanoate?
The InChIKey is WTKIUELJUUUABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O.C12H24O2/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);2-11H2,1H3,(H,13,14).
What are the key properties of 1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide;dodecanoate?
1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide;dodecanoate has a molecular weight of 488.76 g/mol, XLogP of 5.14, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide;dodecanoate is sourced from PubChem (CID 121483382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).