azanium 2-[dodecanoyl(2-oxotridecyl)amino]acetate

C27H54N2O4 — CID 141280609

IUPACazanium 2-[dodecanoyl(2-oxotridecyl)amino]acetate
SMILESCCCCCCCCCCCC(=O)CN(CC(=O)[O-])C(=O)CCCCCCCCCCC.[NH4+]
InChIInChI=1S/C27H51NO4.H3N/c1-3-5-7-9-11-13-15-17-19-21-25(29)23-28(24-27(31)32)26(30)22-20-18-16-14-12-10-8-6-4-2;/h3-24H2,1-2H3,(H,31,32);1H3
InChIKeyAFMNBQRAQUOCBF-UHFFFAOYSA-N
MW470.74 g/mol
LogP6.35
Rot. Bonds24

About azanium 2-[dodecanoyl(2-oxotridecyl)amino]acetate

azanium 2-[dodecanoyl(2-oxotridecyl)amino]acetate (PubChem CID 141280609) has the molecular formula C27H54N2O4 and a molecular weight of 470.74 g/mol. Its IUPAC name is azanium 2-[dodecanoyl(2-oxotridecyl)amino]acetate.

Molecular Properties

Compound Nameazanium 2-[dodecanoyl(2-oxotridecyl)amino]acetate
PubChem CID141280609
Molecular FormulaC27H54N2O4
Molecular Weight470.74 g/mol
Exact Mass470.41
IUPAC Nameazanium 2-[dodecanoyl(2-oxotridecyl)amino]acetate
SMILESCCCCCCCCCCCC(=O)CN(CC(=O)[O-])C(=O)CCCCCCCCCCC.[NH4+]
InChIInChI=1S/C27H51NO4.H3N/c1-3-5-7-9-11-13-15-17-19-21-25(29)23-28(24-27(31)32)26(30)22-20-18-16-14-12-10-8-6-4-2;/h3-24H2,1-2H3,(H,31,32);1H3
InChIKeyAFMNBQRAQUOCBF-UHFFFAOYSA-N
XLogP6.35
TPSA114.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[decanoyl(2-oxoundecyl)amino]propanoic acid
CID 139936744
2-[carboxymethyl(octadecanoyl)amino]acetic acid
CID 13060866
N,N-bis(hydroxymethyl)tetradecanamide
CID 54140383
calcium bis(2-[methyl(tetradecanoyl)amino]acetate)
CID 168911681
azane;2-[carboxymethyl(dodecanoyl)amino]acetic acid
CID 173442043
disodium;3-[2-[2-carboxylatoethyl(dodecanoyl)amino]ethyl-dodecanoylamino]propanoate
CID 101074604
1-[bis(2-oxononyl)amino]nonan-2-one
CID 87281530
diazanium bis(decanoate)
CID 141069575
octaazanium;octakis(decanoate)
CID 20849288
disodium;3-[4-[2-carboxylatoethyl(tridecanoyl)amino]butyl-tridecanoylamino]propanoate
CID 101256932
N,N-di(nonyl)octanamide
CID 533141
1-[bis(2-oxononyl)amino]nonan-2-one;hydrochloride
CID 173048844

Frequently Asked Questions

What is the IUPAC name of azanium 2-[dodecanoyl(2-oxotridecyl)amino]acetate?
The IUPAC name of azanium 2-[dodecanoyl(2-oxotridecyl)amino]acetate (CID 141280609) is azanium 2-[dodecanoyl(2-oxotridecyl)amino]acetate.
What is the SMILES notation for azanium 2-[dodecanoyl(2-oxotridecyl)amino]acetate?
The canonical SMILES for azanium 2-[dodecanoyl(2-oxotridecyl)amino]acetate is CCCCCCCCCCCC(=O)CN(CC(=O)[O-])C(=O)CCCCCCCCCCC.[NH4+].
What is the InChIKey of azanium 2-[dodecanoyl(2-oxotridecyl)amino]acetate?
The InChIKey is AFMNBQRAQUOCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51NO4.H3N/c1-3-5-7-9-11-13-15-17-19-21-25(29)23-28(24-27(31)32)26(30)22-20-18-16-14-12-10-8-6-4-2;/h3-24H2,1-2H3,(H,31,32);1H3.
What are the key properties of azanium 2-[dodecanoyl(2-oxotridecyl)amino]acetate?
azanium 2-[dodecanoyl(2-oxotridecyl)amino]acetate has a molecular weight of 470.74 g/mol, XLogP of 6.35, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-[dodecanoyl(2-oxotridecyl)amino]acetate is sourced from PubChem (CID 141280609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).