N-[(1S)-1-carboxyethyl]octadecanimidate

C21H40NO3- — CID 101065535

IUPACN-[(1S)-1-carboxyethyl]octadecanimidate
SMILESCCCCCCCCCCCCCCCCC/C([O-])=N/[C@@H](C)C(=O)O
InChIInChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25)/p-1/t19-/m0/s1
InChIKeyUYZIMGIUGBXMOC-IBGZPJMESA-M
MW354.56 g/mol
LogP5.48
Rot. Bonds18

About N-[(1S)-1-carboxyethyl]octadecanimidate

N-[(1S)-1-carboxyethyl]octadecanimidate (PubChem CID 101065535) has the molecular formula C21H40NO3- and a molecular weight of 354.56 g/mol. Its IUPAC name is N-[(1S)-1-carboxyethyl]octadecanimidate.

Molecular Properties

Compound NameN-[(1S)-1-carboxyethyl]octadecanimidate
PubChem CID101065535
Molecular FormulaC21H40NO3-
Molecular Weight354.56 g/mol
Exact Mass354.30
IUPAC NameN-[(1S)-1-carboxyethyl]octadecanimidate
SMILESCCCCCCCCCCCCCCCCC/C([O-])=N/[C@@H](C)C(=O)O
InChIInChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25)/p-1/t19-/m0/s1
InChIKeyUYZIMGIUGBXMOC-IBGZPJMESA-M
XLogP5.48
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

sodium N-(carboxymethyl)decanimidate
CID 100915282
potassium N-(carboxymethyl)dodecanimidate
CID 101144216
potassium N-(carboxymethyl)tetradecanimidate
CID 101144218
sodium N-(carboxymethyl)octanimidate
CID 101207693
sodium N-(carboxymethyl)tetradecanimidate
CID 101207706
sodium N-(carboxymethyl)hexadecanimidate
CID 101207708
Sodium;2-(dodecanoylamino)acetate
CID 102065033
sodium N-[(1S)-1-carboxy-2-hydroxyethyl]hexadecanimidate
CID 101533634
Sodium N-(1-carboxy-2-hydroxyethyl)tetradecanimidate
CID 101918543
sodium N-[(1S)-1-carboxyethyl]dodecanimidate
CID 101020330
potassium N-(carboxymethyl)nonanimidate
CID 101144213
potassium N-(carboxymethyl)hexadecanimidate
CID 101144220

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-carboxyethyl]octadecanimidate?
The IUPAC name of N-[(1S)-1-carboxyethyl]octadecanimidate (CID 101065535) is N-[(1S)-1-carboxyethyl]octadecanimidate.
What is the SMILES notation for N-[(1S)-1-carboxyethyl]octadecanimidate?
The canonical SMILES for N-[(1S)-1-carboxyethyl]octadecanimidate is CCCCCCCCCCCCCCCCC/C([O-])=N/[C@@H](C)C(=O)O.
What is the InChIKey of N-[(1S)-1-carboxyethyl]octadecanimidate?
The InChIKey is UYZIMGIUGBXMOC-IBGZPJMESA-M. The full InChI is InChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25)/p-1/t19-/m0/s1.
What are the key properties of N-[(1S)-1-carboxyethyl]octadecanimidate?
N-[(1S)-1-carboxyethyl]octadecanimidate has a molecular weight of 354.56 g/mol, XLogP of 5.48, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-carboxyethyl]octadecanimidate is sourced from PubChem (CID 101065535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).