CID 172852931

C26H53NNa2O3 — CID 172852931

IUPAC—
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(N)=O.[Na].[Na]
InChIInChI=1S/C14H29NO.C12H24O2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-2-3-4-5-6-7-8-9-10-11-12(13)14;;/h2-13H2,1H3,(H2,15,16);2-11H2,1H3,(H,13,14);;
InChIKeyYHRVSMIJKVLMQJ-UHFFFAOYSA-N
MW473.69 g/mol
LogP7.40
Rot. Bonds22

About CID 172852931

CID 172852931 (PubChem CID 172852931) has the molecular formula C26H53NNa2O3 and a molecular weight of 473.69 g/mol.

Molecular Properties

Compound NameCID 172852931
PubChem CID172852931
Molecular FormulaC26H53NNa2O3
Molecular Weight473.69 g/mol
Exact Mass473.38
IUPAC Name—
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(N)=O.[Na].[Na]
InChIInChI=1S/C14H29NO.C12H24O2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-2-3-4-5-6-7-8-9-10-11-12(13)14;;/h2-13H2,1H3,(H2,15,16);2-11H2,1H3,(H,13,14);;
InChIKeyYHRVSMIJKVLMQJ-UHFFFAOYSA-N
XLogP7.40
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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decanoic acid;tetradecanoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 172852931?
The IUPAC name of CID 172852931 (CID 172852931) is not available.
What is the SMILES notation for CID 172852931?
The canonical SMILES for CID 172852931 is CCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(N)=O.[Na].[Na].
What is the InChIKey of CID 172852931?
The InChIKey is YHRVSMIJKVLMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO.C12H24O2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-2-3-4-5-6-7-8-9-10-11-12(13)14;;/h2-13H2,1H3,(H2,15,16);2-11H2,1H3,(H,13,14);;.
What are the key properties of CID 172852931?
CID 172852931 has a molecular weight of 473.69 g/mol, XLogP of 7.40, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172852931 is sourced from PubChem (CID 172852931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).