sodium;N,N-dimethyloctan-1-amine;2-[dodecyl(methyl)amino]acetate

C25H53N2NaO2 — CID 162182675

IUPACsodium;N,N-dimethyloctan-1-amine;2-[dodecyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCN(C)CC(=O)[O-].CCCCCCCCN(C)C.[Na+]
InChIInChI=1S/C15H31NO2.C10H23N.Na/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15(17)18;1-4-5-6-7-8-9-10-11(2)3;/h3-14H2,1-2H3,(H,17,18);4-10H2,1-3H3;/q;;+1/p-1
InChIKeyZPGAUHHRSFZKNA-UHFFFAOYSA-M
MW436.70 g/mol
LogP2.50
Rot. Bonds20

About sodium;N,N-dimethyloctan-1-amine;2-[dodecyl(methyl)amino]acetate

sodium;N,N-dimethyloctan-1-amine;2-[dodecyl(methyl)amino]acetate (PubChem CID 162182675) has the molecular formula C25H53N2NaO2 and a molecular weight of 436.70 g/mol. Its IUPAC name is sodium;N,N-dimethyloctan-1-amine;2-[dodecyl(methyl)amino]acetate.

Molecular Properties

Compound Namesodium;N,N-dimethyloctan-1-amine;2-[dodecyl(methyl)amino]acetate
PubChem CID162182675
Molecular FormulaC25H53N2NaO2
Molecular Weight436.70 g/mol
Exact Mass436.40
IUPAC Namesodium;N,N-dimethyloctan-1-amine;2-[dodecyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCN(C)CC(=O)[O-].CCCCCCCCN(C)C.[Na+]
InChIInChI=1S/C15H31NO2.C10H23N.Na/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15(17)18;1-4-5-6-7-8-9-10-11(2)3;/h3-14H2,1-2H3,(H,17,18);4-10H2,1-3H3;/q;;+1/p-1
InChIKeyZPGAUHHRSFZKNA-UHFFFAOYSA-M
XLogP2.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.70
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;N,N-dimethyldecan-1-amine
CID 174565539
N,N-dimethyloctan-1-amine;N-dodecyl-N-methyldodecan-1-amine
CID 23134819
2-[hexyl(methyl)amino]acetic acid
CID 10197909
2-[carboxylatomethyl(hexadecyl)amino]acetate
CID 59297428
CID 87839414
CID 87839414
disodium bis(2-[dodecyl(propyl)amino]acetate)
CID 173116471
lithium 2-(dioctadecylamino)acetate
CID 101313636
lithium 2-[di(tridecyl)amino]acetate
CID 101313614
lithium 2-[di(tetradecyl)amino]acetate
CID 101313618
2-[methyl(tridecyl)amino]acetamide
CID 175737609
potassium 2-[di(tridecyl)amino]acetate
CID 101313616
N,N-dimethyloctan-1-amine
CID 161279104

Frequently Asked Questions

What is the IUPAC name of sodium;N,N-dimethyloctan-1-amine;2-[dodecyl(methyl)amino]acetate?
The IUPAC name of sodium;N,N-dimethyloctan-1-amine;2-[dodecyl(methyl)amino]acetate (CID 162182675) is sodium;N,N-dimethyloctan-1-amine;2-[dodecyl(methyl)amino]acetate.
What is the SMILES notation for sodium;N,N-dimethyloctan-1-amine;2-[dodecyl(methyl)amino]acetate?
The canonical SMILES for sodium;N,N-dimethyloctan-1-amine;2-[dodecyl(methyl)amino]acetate is CCCCCCCCCCCCN(C)CC(=O)[O-].CCCCCCCCN(C)C.[Na+].
What is the InChIKey of sodium;N,N-dimethyloctan-1-amine;2-[dodecyl(methyl)amino]acetate?
The InChIKey is ZPGAUHHRSFZKNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H31NO2.C10H23N.Na/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15(17)18;1-4-5-6-7-8-9-10-11(2)3;/h3-14H2,1-2H3,(H,17,18);4-10H2,1-3H3;/q;;+1/p-1.
What are the key properties of sodium;N,N-dimethyloctan-1-amine;2-[dodecyl(methyl)amino]acetate?
sodium;N,N-dimethyloctan-1-amine;2-[dodecyl(methyl)amino]acetate has a molecular weight of 436.70 g/mol, XLogP of 2.50, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N,N-dimethyloctan-1-amine;2-[dodecyl(methyl)amino]acetate is sourced from PubChem (CID 162182675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).