CID 172742310

C21H41NNaO2 — CID 172742310

IUPAC—
SMILESCCCCCCCCCCCCCCCCN1CCC[C@H]1C(=O)O.[Na]
InChIInChI=1S/C21H41NO2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-20(22)21(23)24;/h20H,2-19H2,1H3,(H,23,24);/t20-;/m0./s1
InChIKeyJGNRMEIHORUHOA-BDQAORGHSA-N
MW362.55 g/mol
LogP5.64
Rot. Bonds16

About CID 172742310

CID 172742310 (PubChem CID 172742310) has the molecular formula C21H41NNaO2 and a molecular weight of 362.55 g/mol.

Molecular Properties

Compound NameCID 172742310
PubChem CID172742310
Molecular FormulaC21H41NNaO2
Molecular Weight362.55 g/mol
Exact Mass362.30
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCN1CCC[C@H]1C(=O)O.[Na]
InChIInChI=1S/C21H41NO2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-20(22)21(23)24;/h20H,2-19H2,1H3,(H,23,24);/t20-;/m0./s1
InChIKeyJGNRMEIHORUHOA-BDQAORGHSA-N
XLogP5.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-nonylpyrrolidine-2-carboxylic acid
CID 43441741
1-pentylpyrrolidine-2-carboxylic acid;sulfane
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(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid
CID 138991676
(2R)-1-butylpiperidine-2-carboxylic acid
CID 40787093
(2S)-1-propylpyrrolidine-2-carboxylic acid;hydrochloride
CID 67785488
1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxylic acid
CID 65056170
1-ethylpyrrolidine-2-carboxylic acid
CID 19371949
1-(6-hydroxyhexyl)piperidine-2-carboxylic acid
CID 104540976
1-butylpyrrolidine-2-carboxamide
CID 19388617
acetic acid;(2S)-1-butylpyrrolidine-2-carboxamide
CID 174327126
1-decyl-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036162
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-hexadecylpyrrolidine-2-carboxylic acid
CID 160629894

Frequently Asked Questions

What is the IUPAC name of CID 172742310?
The IUPAC name of CID 172742310 (CID 172742310) is not available.
What is the SMILES notation for CID 172742310?
The canonical SMILES for CID 172742310 is CCCCCCCCCCCCCCCCN1CCC[C@H]1C(=O)O.[Na].
What is the InChIKey of CID 172742310?
The InChIKey is JGNRMEIHORUHOA-BDQAORGHSA-N. The full InChI is InChI=1S/C21H41NO2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-20(22)21(23)24;/h20H,2-19H2,1H3,(H,23,24);/t20-;/m0./s1.
What are the key properties of CID 172742310?
CID 172742310 has a molecular weight of 362.55 g/mol, XLogP of 5.64, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172742310 is sourced from PubChem (CID 172742310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).