CID 175691968

C25H49NNaO2 — CID 175691968

IUPAC—
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCN(C)CC(=O)O.[Na]
InChIInChI=1S/C25H49NO2.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(2)24-25(27)28;/h10-11H,3-9,12-24H2,1-2H3,(H,27,28);/b11-10-;
InChIKeySTTQHRJACWEQCP-GMFCBQQYSA-N
MW418.66 g/mol
LogP7.22
Rot. Bonds22

About CID 175691968

CID 175691968 (PubChem CID 175691968) has the molecular formula C25H49NNaO2 and a molecular weight of 418.66 g/mol.

Molecular Properties

Compound NameCID 175691968
PubChem CID175691968
Molecular FormulaC25H49NNaO2
Molecular Weight418.66 g/mol
Exact Mass418.37
IUPAC Name—
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCN(C)CC(=O)O.[Na]
InChIInChI=1S/C25H49NO2.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(2)24-25(27)28;/h10-11H,3-9,12-24H2,1-2H3,(H,27,28);/b11-10-;
InChIKeySTTQHRJACWEQCP-GMFCBQQYSA-N
XLogP7.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 57.22
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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calcium;2-[dodecyl(methyl)amino]acetic acid;hydride
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N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid
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2-[methyl(20-oxoicosyl)amino]acetic acid
CID 91508030
(Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid
CID 121330534
2-aminoacetic acid;(Z)-N,N-dimethyloctadec-9-en-1-amine
CID 88520561
2-[methyl(octadec-11-enoyl)amino]acetic acid
CID 175197754
2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid
CID 20606581
2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc
CID 158929177
2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid
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Frequently Asked Questions

What is the IUPAC name of CID 175691968?
The IUPAC name of CID 175691968 (CID 175691968) is not available.
What is the SMILES notation for CID 175691968?
The canonical SMILES for CID 175691968 is CCCCCCCC/C=C\CCCCCCCCCCCCN(C)CC(=O)O.[Na].
What is the InChIKey of CID 175691968?
The InChIKey is STTQHRJACWEQCP-GMFCBQQYSA-N. The full InChI is InChI=1S/C25H49NO2.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(2)24-25(27)28;/h10-11H,3-9,12-24H2,1-2H3,(H,27,28);/b11-10-;.
What are the key properties of CID 175691968?
CID 175691968 has a molecular weight of 418.66 g/mol, XLogP of 7.22, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175691968 is sourced from PubChem (CID 175691968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).