2-[4-chloro-3-(2-hydroxyethyl)-2-pentadecylimidazolidin-1-yl]ethyl hexadecanoate

C38H75ClN2O3 — CID 175162641

IUPAC2-[4-chloro-3-(2-hydroxyethyl)-2-pentadecylimidazolidin-1-yl]ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCN1CC(Cl)N(CCO)C1CCCCCCCCCCCCCCC
InChIInChI=1S/C38H75ClN2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37-40(35-36(39)41(37)31-33-42)32-34-44-38(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,42H,3-35H2,1-2H3
InChIKeyABKVPKAEVSHODQ-UHFFFAOYSA-N
MW643.48 g/mol
LogP10.99
Rot. Bonds33

About 2-[4-chloro-3-(2-hydroxyethyl)-2-pentadecylimidazolidin-1-yl]ethyl hexadecanoate

2-[4-chloro-3-(2-hydroxyethyl)-2-pentadecylimidazolidin-1-yl]ethyl hexadecanoate (PubChem CID 175162641) has the molecular formula C38H75ClN2O3 and a molecular weight of 643.48 g/mol. Its IUPAC name is 2-[4-chloro-3-(2-hydroxyethyl)-2-pentadecylimidazolidin-1-yl]ethyl hexadecanoate.

Molecular Properties

Compound Name2-[4-chloro-3-(2-hydroxyethyl)-2-pentadecylimidazolidin-1-yl]ethyl hexadecanoate
PubChem CID175162641
Molecular FormulaC38H75ClN2O3
Molecular Weight643.48 g/mol
Exact Mass642.55
IUPAC Name2-[4-chloro-3-(2-hydroxyethyl)-2-pentadecylimidazolidin-1-yl]ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCN1CC(Cl)N(CCO)C1CCCCCCCCCCCCCCC
InChIInChI=1S/C38H75ClN2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37-40(35-36(39)41(37)31-33-42)32-34-44-38(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,42H,3-35H2,1-2H3
InChIKeyABKVPKAEVSHODQ-UHFFFAOYSA-N
XLogP10.99
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.48
LogP ≤ 510.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-hydroxyethyl)-2-tridecylimidazolidin-1-yl]ethyl tetradecanoate
CID 122673108
2-[3-(2-hydroxyethyl)-2-[(Z)-octadec-9-enoyl]imidazolidin-1-yl]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 175081948
ethane-1,2-diol;propyl octadecanoate
CID 87479973
heptadecan-9-yl 6-[1-(2-hydroxyethyl)-2-(6-nonoxy-6-oxohexyl)pyrrolidin-3-yl]hexanoate
CID 168821455
CID 87348083
CID 87348083
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
(2S,4R)-4-amino-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylic acid
CID 170166190
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
34-hydroxytetratriacontyl dodecanoate
CID 166097619
sodium;hydride;2-hydroxyethyl dodecanoate
CID 173434676
16-hydroxyhexadecyl dodecanoate
CID 166098146

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(2-hydroxyethyl)-2-pentadecylimidazolidin-1-yl]ethyl hexadecanoate?
The IUPAC name of 2-[4-chloro-3-(2-hydroxyethyl)-2-pentadecylimidazolidin-1-yl]ethyl hexadecanoate (CID 175162641) is 2-[4-chloro-3-(2-hydroxyethyl)-2-pentadecylimidazolidin-1-yl]ethyl hexadecanoate.
What is the SMILES notation for 2-[4-chloro-3-(2-hydroxyethyl)-2-pentadecylimidazolidin-1-yl]ethyl hexadecanoate?
The canonical SMILES for 2-[4-chloro-3-(2-hydroxyethyl)-2-pentadecylimidazolidin-1-yl]ethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCN1CC(Cl)N(CCO)C1CCCCCCCCCCCCCCC.
What is the InChIKey of 2-[4-chloro-3-(2-hydroxyethyl)-2-pentadecylimidazolidin-1-yl]ethyl hexadecanoate?
The InChIKey is ABKVPKAEVSHODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75ClN2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37-40(35-36(39)41(37)31-33-42)32-34-44-38(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,42H,3-35H2,1-2H3.
What are the key properties of 2-[4-chloro-3-(2-hydroxyethyl)-2-pentadecylimidazolidin-1-yl]ethyl hexadecanoate?
2-[4-chloro-3-(2-hydroxyethyl)-2-pentadecylimidazolidin-1-yl]ethyl hexadecanoate has a molecular weight of 643.48 g/mol, XLogP of 10.99, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(2-hydroxyethyl)-2-pentadecylimidazolidin-1-yl]ethyl hexadecanoate is sourced from PubChem (CID 175162641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).