sodium 3-[2-(cyclopentylamino)ethyl]pentadecanoate

C22H42NNaO2 — CID 23682154

IUPACsodium 3-[2-(cyclopentylamino)ethyl]pentadecanoate
SMILESCCCCCCCCCCCCC(CCNC1CCCC1)CC(=O)[O-].[Na+]
InChIInChI=1S/C22H43NO2.Na/c1-2-3-4-5-6-7-8-9-10-11-14-20(19-22(24)25)17-18-23-21-15-12-13-16-21;/h20-21,23H,2-19H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyRNNVQUQHVWAPPN-UHFFFAOYSA-M
MW375.57 g/mol
LogP1.98
Rot. Bonds17

About sodium 3-[2-(cyclopentylamino)ethyl]pentadecanoate

sodium 3-[2-(cyclopentylamino)ethyl]pentadecanoate (PubChem CID 23682154) has the molecular formula C22H42NNaO2 and a molecular weight of 375.57 g/mol. Its IUPAC name is sodium 3-[2-(cyclopentylamino)ethyl]pentadecanoate.

Molecular Properties

Compound Namesodium 3-[2-(cyclopentylamino)ethyl]pentadecanoate
PubChem CID23682154
Molecular FormulaC22H42NNaO2
Molecular Weight375.57 g/mol
Exact Mass375.31
IUPAC Namesodium 3-[2-(cyclopentylamino)ethyl]pentadecanoate
SMILESCCCCCCCCCCCCC(CCNC1CCCC1)CC(=O)[O-].[Na+]
InChIInChI=1S/C22H43NO2.Na/c1-2-3-4-5-6-7-8-9-10-11-14-20(19-22(24)25)17-18-23-21-15-12-13-16-21;/h20-21,23H,2-19H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyRNNVQUQHVWAPPN-UHFFFAOYSA-M
XLogP1.98
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.57
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-acetamidoethyl)dodecanoate
CID 21259265
3-(4-aminobutyl)dodecanoate
CID 21259403
cyclohexyl 3-dodecylheptadecanoate
CID 23148804
N-dodecylcyclohexanamine
CID 3679395
1-(cyclopentylamino)nonan-2-ol
CID 115002403
N-(3-methylpentadecyl)cyclopropanamine
CID 81020007
methyl 2-(cyclopentylamino)nonanoate
CID 54894298
octan-2-yl 2-(cyclopentylamino)acetate
CID 61303088
N-(3-methyloctyl)cyclopropanamine
CID 81018953
N-(2-pentylsulfanylethyl)cyclopentanamine
CID 107756998
zinc bis(3-ethylheptanoate)
CID 159696376
3-butylnonanoyl chloride
CID 170901322

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-(cyclopentylamino)ethyl]pentadecanoate?
The IUPAC name of sodium 3-[2-(cyclopentylamino)ethyl]pentadecanoate (CID 23682154) is sodium 3-[2-(cyclopentylamino)ethyl]pentadecanoate.
What is the SMILES notation for sodium 3-[2-(cyclopentylamino)ethyl]pentadecanoate?
The canonical SMILES for sodium 3-[2-(cyclopentylamino)ethyl]pentadecanoate is CCCCCCCCCCCCC(CCNC1CCCC1)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[2-(cyclopentylamino)ethyl]pentadecanoate?
The InChIKey is RNNVQUQHVWAPPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H43NO2.Na/c1-2-3-4-5-6-7-8-9-10-11-14-20(19-22(24)25)17-18-23-21-15-12-13-16-21;/h20-21,23H,2-19H2,1H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 3-[2-(cyclopentylamino)ethyl]pentadecanoate?
sodium 3-[2-(cyclopentylamino)ethyl]pentadecanoate has a molecular weight of 375.57 g/mol, XLogP of 1.98, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-(cyclopentylamino)ethyl]pentadecanoate is sourced from PubChem (CID 23682154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).