CID 88685642

C22H43CaNO3 — CID 88685642

IUPAC—
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C)CCC(=O)O.[Ca]
InChIInChI=1S/C22H43NO3.Ca/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)23(2)20-19-22(25)26;/h3-20H2,1-2H3,(H,25,26);
InChIKeyXAXLOTNAVHUZEZ-UHFFFAOYSA-N
MW409.67 g/mol
LogP5.80
Rot. Bonds19

About CID 88685642

CID 88685642 (PubChem CID 88685642) has the molecular formula C22H43CaNO3 and a molecular weight of 409.67 g/mol.

Molecular Properties

Compound NameCID 88685642
PubChem CID88685642
Molecular FormulaC22H43CaNO3
Molecular Weight409.67 g/mol
Exact Mass409.29
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C)CCC(=O)O.[Ca]
InChIInChI=1S/C22H43NO3.Ca/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)23(2)20-19-22(25)26;/h3-20H2,1-2H3,(H,25,26);
InChIKeyXAXLOTNAVHUZEZ-UHFFFAOYSA-N
XLogP5.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.67
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-[methyl(tetradecanoyl)amino]propanoic acid
CID 22614079
4-[heptanoyl(methyl)amino]butanoic acid
CID 43172442
10-[methyl(pentyl)amino]-10-oxodecanoic acid
CID 143390074
6-[butyl(methyl)amino]-6-oxohexanoic acid
CID 43447178
N-methyl-N-octylheptacosanamide
CID 87394998
N-methyl-N-octylnonanamide
CID 140654825
methyl 3-[decanoyl(methyl)amino]propanoate
CID 54979768
3-[[5-(diethylamino)-5-oxopentanoyl]-methylamino]propanoic acid
CID 119232796
2-[methyl(nonadecanoyl)amino]acetic acid
CID 13318293
N-methyl-N-[2-(methylamino)ethyl]decanamide
CID 65449488
N-(3-aminopropyl)-N-methyldecanamide
CID 65447774
N-(3-aminopropyl)-N-methylheptanamide
CID 115737512

Frequently Asked Questions

What is the IUPAC name of CID 88685642?
The IUPAC name of CID 88685642 (CID 88685642) is not available.
What is the SMILES notation for CID 88685642?
The canonical SMILES for CID 88685642 is CCCCCCCCCCCCCCCCCC(=O)N(C)CCC(=O)O.[Ca].
What is the InChIKey of CID 88685642?
The InChIKey is XAXLOTNAVHUZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO3.Ca/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)23(2)20-19-22(25)26;/h3-20H2,1-2H3,(H,25,26);.
What are the key properties of CID 88685642?
CID 88685642 has a molecular weight of 409.67 g/mol, XLogP of 5.80, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88685642 is sourced from PubChem (CID 88685642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).