(2S)-N-dodecyl-1,1-dimethylpyrrolidin-1-ium-2-carboxamide

C19H39N2O+ — CID 101435789

IUPAC(2S)-N-dodecyl-1,1-dimethylpyrrolidin-1-ium-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)[C@@H]1CCC[N+]1(C)C
InChIInChI=1S/C19H38N2O/c1-4-5-6-7-8-9-10-11-12-13-16-20-19(22)18-15-14-17-21(18,2)3/h18H,4-17H2,1-3H3/p+1/t18-/m0/s1
InChIKeyCLVDRMPHXYAUKR-SFHVURJKSA-O
MW311.53 g/mol
LogP4.26
Rot. Bonds12

About (2S)-N-dodecyl-1,1-dimethylpyrrolidin-1-ium-2-carboxamide

(2S)-N-dodecyl-1,1-dimethylpyrrolidin-1-ium-2-carboxamide (PubChem CID 101435789) has the molecular formula C19H39N2O+ and a molecular weight of 311.53 g/mol. Its IUPAC name is (2S)-N-dodecyl-1,1-dimethylpyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-dodecyl-1,1-dimethylpyrrolidin-1-ium-2-carboxamide
PubChem CID101435789
Molecular FormulaC19H39N2O+
Molecular Weight311.53 g/mol
Exact Mass311.31
IUPAC Name(2S)-N-dodecyl-1,1-dimethylpyrrolidin-1-ium-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)[C@@H]1CCC[N+]1(C)C
InChIInChI=1S/C19H38N2O/c1-4-5-6-7-8-9-10-11-12-13-16-20-19(22)18-15-14-17-21(18,2)3/h18H,4-17H2,1-3H3/p+1/t18-/m0/s1
InChIKeyCLVDRMPHXYAUKR-SFHVURJKSA-O
XLogP4.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]-1,1-dimethylpyrrolidin-1-ium-2-carboxamide
CID 25198835
2-(decylcarbamoyl)cyclohexane-1-carboxylic acid
CID 5139462
(2S)-N-hexadecylpyrrolidin-1-ium-2-carboxamide chloride
CID 110188238
(2R)-N-pentyloxolane-2-carboxamide
CID 146504537
3-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 154961304
2-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 67813916
1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea
CID 91230133
N,N'-diheptyloxamide
CID 3417538
1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea
CID 10200800
N-tetradecylpyrrolidine-3-carboxamide;hydrochloride
CID 154586688
3-amino-N-pentylcyclohexane-1-carboxamide
CID 62775416
(1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide
CID 98289110

Frequently Asked Questions

What is the IUPAC name of (2S)-N-dodecyl-1,1-dimethylpyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S)-N-dodecyl-1,1-dimethylpyrrolidin-1-ium-2-carboxamide (CID 101435789) is (2S)-N-dodecyl-1,1-dimethylpyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S)-N-dodecyl-1,1-dimethylpyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S)-N-dodecyl-1,1-dimethylpyrrolidin-1-ium-2-carboxamide is CCCCCCCCCCCCNC(=O)[C@@H]1CCC[N+]1(C)C.
What is the InChIKey of (2S)-N-dodecyl-1,1-dimethylpyrrolidin-1-ium-2-carboxamide?
The InChIKey is CLVDRMPHXYAUKR-SFHVURJKSA-O. The full InChI is InChI=1S/C19H38N2O/c1-4-5-6-7-8-9-10-11-12-13-16-20-19(22)18-15-14-17-21(18,2)3/h18H,4-17H2,1-3H3/p+1/t18-/m0/s1.
What are the key properties of (2S)-N-dodecyl-1,1-dimethylpyrrolidin-1-ium-2-carboxamide?
(2S)-N-dodecyl-1,1-dimethylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 311.53 g/mol, XLogP of 4.26, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-dodecyl-1,1-dimethylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 101435789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).