CID 175702847

C21H41NNaO3 — CID 175702847

IUPAC—
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)[C@H](C)N.[Na]
InChIInChI=1S/C21H41NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19(2)22;/h19H,3-18,22H2,1-2H3;/t19-;/m0./s1
InChIKeyMJPMSROFQDXHOG-FYZYNONXSA-N
MW378.55 g/mol
LogP5.28
Rot. Bonds17

About CID 175702847

CID 175702847 (PubChem CID 175702847) has the molecular formula C21H41NNaO3 and a molecular weight of 378.55 g/mol.

Molecular Properties

Compound NameCID 175702847
PubChem CID175702847
Molecular FormulaC21H41NNaO3
Molecular Weight378.55 g/mol
Exact Mass378.30
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)[C@H](C)N.[Na]
InChIInChI=1S/C21H41NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19(2)22;/h19H,3-18,22H2,1-2H3;/t19-;/m0./s1
InChIKeyMJPMSROFQDXHOG-FYZYNONXSA-N
XLogP5.28
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-aminopropanoyl] undecanoate
CID 90134834
CID 172741871
CID 172741871
CID 87243127
CID 87243127
2-hydroxypropanoyl octadecanoate;hydrate
CID 172849458
2-hydroxypropanoyl dodecanoate;zinc
CID 174374656
CID 172853270
CID 172853270
cesium 1-octadecanoyloxy-1-oxopropan-2-olate
CID 23662803
2-amino-3-dodecanoyloxy-3-oxopropanoic acid
CID 135353047
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
bis(2-aminopropanoyl) butanedioate
CID 90109701
ditetradecanoyl hexanedioate
CID 175560209
pentadecanoyl hexadecanoate
CID 87499774

Frequently Asked Questions

What is the IUPAC name of CID 175702847?
The IUPAC name of CID 175702847 (CID 175702847) is not available.
What is the SMILES notation for CID 175702847?
The canonical SMILES for CID 175702847 is CCCCCCCCCCCCCCCCCC(=O)OC(=O)[C@H](C)N.[Na].
What is the InChIKey of CID 175702847?
The InChIKey is MJPMSROFQDXHOG-FYZYNONXSA-N. The full InChI is InChI=1S/C21H41NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19(2)22;/h19H,3-18,22H2,1-2H3;/t19-;/m0./s1.
What are the key properties of CID 175702847?
CID 175702847 has a molecular weight of 378.55 g/mol, XLogP of 5.28, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175702847 is sourced from PubChem (CID 175702847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).