CID 87747954

C21H41NNaO2 — CID 87747954

IUPAC—
SMILESCCCCCCCC/C=C\CCCCCCCCN(C)CC(=O)O.[Na]
InChIInChI=1S/C21H41NO2.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21(23)24;/h10-11H,3-9,12-20H2,1-2H3,(H,23,24);/b11-10-;
InChIKeyHHKUCWZPZKBODL-GMFCBQQYSA-N
MW362.55 g/mol
LogP5.66
Rot. Bonds18

About CID 87747954

CID 87747954 (PubChem CID 87747954) has the molecular formula C21H41NNaO2 and a molecular weight of 362.55 g/mol.

Molecular Properties

Compound NameCID 87747954
PubChem CID87747954
Molecular FormulaC21H41NNaO2
Molecular Weight362.55 g/mol
Exact Mass362.30
IUPAC Name—
SMILESCCCCCCCC/C=C\CCCCCCCCN(C)CC(=O)O.[Na]
InChIInChI=1S/C21H41NO2.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21(23)24;/h10-11H,3-9,12-20H2,1-2H3,(H,23,24);/b11-10-;
InChIKeyHHKUCWZPZKBODL-GMFCBQQYSA-N
XLogP5.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 87747954?
The IUPAC name of CID 87747954 (CID 87747954) is not available.
What is the SMILES notation for CID 87747954?
The canonical SMILES for CID 87747954 is CCCCCCCC/C=C\CCCCCCCCN(C)CC(=O)O.[Na].
What is the InChIKey of CID 87747954?
The InChIKey is HHKUCWZPZKBODL-GMFCBQQYSA-N. The full InChI is InChI=1S/C21H41NO2.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21(23)24;/h10-11H,3-9,12-20H2,1-2H3,(H,23,24);/b11-10-;.
What are the key properties of CID 87747954?
CID 87747954 has a molecular weight of 362.55 g/mol, XLogP of 5.66, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87747954 is sourced from PubChem (CID 87747954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).