(2S)-N-hexadecylpyrrolidin-1-ium-2-carboxamide chloride

C21H43ClN2O — CID 110188238

IUPAC(2S)-N-hexadecylpyrrolidin-1-ium-2-carboxamide chloride
SMILESCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CCC[NH2+]1.[Cl-]
InChIInChI=1S/C21H42N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-21(24)20-17-16-19-22-20;/h20,22H,2-19H2,1H3,(H,23,24);1H/t20-;/m0./s1
InChIKeyWFGLERYQDAJNKZ-BDQAORGHSA-N
MW375.04 g/mol
LogP1.31
Rot. Bonds16

About (2S)-N-hexadecylpyrrolidin-1-ium-2-carboxamide chloride

(2S)-N-hexadecylpyrrolidin-1-ium-2-carboxamide chloride (PubChem CID 110188238) has the molecular formula C21H43ClN2O and a molecular weight of 375.04 g/mol. Its IUPAC name is (2S)-N-hexadecylpyrrolidin-1-ium-2-carboxamide chloride.

Molecular Properties

Compound Name(2S)-N-hexadecylpyrrolidin-1-ium-2-carboxamide chloride
PubChem CID110188238
Molecular FormulaC21H43ClN2O
Molecular Weight375.04 g/mol
Exact Mass374.31
IUPAC Name(2S)-N-hexadecylpyrrolidin-1-ium-2-carboxamide chloride
SMILESCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CCC[NH2+]1.[Cl-]
InChIInChI=1S/C21H42N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-21(24)20-17-16-19-22-20;/h20,22H,2-19H2,1H3,(H,23,24);1H/t20-;/m0./s1
InChIKeyWFGLERYQDAJNKZ-BDQAORGHSA-N
XLogP1.31
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.04
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-propylpyrrolidin-1-ium-2-carboxamide
CID 2106903
2-(decylcarbamoyl)cyclohexane-1-carboxylic acid
CID 5139462
(2S)-N-dodecyl-1,1-dimethylpyrrolidin-1-ium-2-carboxamide
CID 101435789
(2R)-N-pentyloxolane-2-carboxamide
CID 146504537
2-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 67813916
1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea
CID 91230133
N-nonylcarbamoyl chloride
CID 89287231
N,N'-diheptyloxamide
CID 3417538
N-decyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 154148941
1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea
CID 10200800
N-tetradecylpyrrolidine-3-carboxamide;hydrochloride
CID 154586688
(1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide
CID 98289110

Frequently Asked Questions

What is the IUPAC name of (2S)-N-hexadecylpyrrolidin-1-ium-2-carboxamide chloride?
The IUPAC name of (2S)-N-hexadecylpyrrolidin-1-ium-2-carboxamide chloride (CID 110188238) is (2S)-N-hexadecylpyrrolidin-1-ium-2-carboxamide chloride.
What is the SMILES notation for (2S)-N-hexadecylpyrrolidin-1-ium-2-carboxamide chloride?
The canonical SMILES for (2S)-N-hexadecylpyrrolidin-1-ium-2-carboxamide chloride is CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CCC[NH2+]1.[Cl-].
What is the InChIKey of (2S)-N-hexadecylpyrrolidin-1-ium-2-carboxamide chloride?
The InChIKey is WFGLERYQDAJNKZ-BDQAORGHSA-N. The full InChI is InChI=1S/C21H42N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-21(24)20-17-16-19-22-20;/h20,22H,2-19H2,1H3,(H,23,24);1H/t20-;/m0./s1.
What are the key properties of (2S)-N-hexadecylpyrrolidin-1-ium-2-carboxamide chloride?
(2S)-N-hexadecylpyrrolidin-1-ium-2-carboxamide chloride has a molecular weight of 375.04 g/mol, XLogP of 1.31, 16 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-hexadecylpyrrolidin-1-ium-2-carboxamide chloride is sourced from PubChem (CID 110188238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).