(2S)-6-azaniumyl-2-[[(Z)-octadec-9-enoyl]amino]hexanoate

C24H46N2O3 — CID 146170873

IUPAC(2S)-6-azaniumyl-2-[[(Z)-octadec-9-enoyl]amino]hexanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]
InChIInChI=1S/C24H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h9-10,22H,2-8,11-21,25H2,1H3,(H,26,27)(H,28,29)/b10-9-/t22-/m0/s1
InChIKeyJJUHWJQHBPFMJW-DYYZXQNHSA-N
MW410.64 g/mol
LogP3.67
Rot. Bonds21

About (2S)-6-azaniumyl-2-[[(Z)-octadec-9-enoyl]amino]hexanoate

(2S)-6-azaniumyl-2-[[(Z)-octadec-9-enoyl]amino]hexanoate (PubChem CID 146170873) has the molecular formula C24H46N2O3 and a molecular weight of 410.64 g/mol. Its IUPAC name is (2S)-6-azaniumyl-2-[[(Z)-octadec-9-enoyl]amino]hexanoate.

Molecular Properties

Compound Name(2S)-6-azaniumyl-2-[[(Z)-octadec-9-enoyl]amino]hexanoate
PubChem CID146170873
Molecular FormulaC24H46N2O3
Molecular Weight410.64 g/mol
Exact Mass410.35
IUPAC Name(2S)-6-azaniumyl-2-[[(Z)-octadec-9-enoyl]amino]hexanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]
InChIInChI=1S/C24H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h9-10,22H,2-8,11-21,25H2,1H3,(H,26,27)(H,28,29)/b10-9-/t22-/m0/s1
InChIKeyJJUHWJQHBPFMJW-DYYZXQNHSA-N
XLogP3.67
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.64
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Oleoylglycine
CID 6436908
N-Linoleoyl glycine
CID 6433346
N-oleoyl leucine
CID 52922067
Oleamidopropyl Betaine
CID 6436555
N-oleoyl isoleucine
CID 52922065
N-Oleoyl glutamine
CID 52922072
N-arachidonoyl alanine
CID 40846579
N-Oleoyl asparagine
CID 52922080
Potassium Cocoyl Glycinate
CID 168006456
Glutamic acid linoleamide
CID 6444189
Undecylenamidopropyl Betaine
CID 9949269
1-propanaminium, n-(carboxymethyl)-n,n-dimethyl-3-(((13z)-1-oxo-13-docosen-1-yl)amino)-, inner salt
CID 76962055

Frequently Asked Questions

What is the IUPAC name of (2S)-6-azaniumyl-2-[[(Z)-octadec-9-enoyl]amino]hexanoate?
The IUPAC name of (2S)-6-azaniumyl-2-[[(Z)-octadec-9-enoyl]amino]hexanoate (CID 146170873) is (2S)-6-azaniumyl-2-[[(Z)-octadec-9-enoyl]amino]hexanoate.
What is the SMILES notation for (2S)-6-azaniumyl-2-[[(Z)-octadec-9-enoyl]amino]hexanoate?
The canonical SMILES for (2S)-6-azaniumyl-2-[[(Z)-octadec-9-enoyl]amino]hexanoate is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-].
What is the InChIKey of (2S)-6-azaniumyl-2-[[(Z)-octadec-9-enoyl]amino]hexanoate?
The InChIKey is JJUHWJQHBPFMJW-DYYZXQNHSA-N. The full InChI is InChI=1S/C24H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h9-10,22H,2-8,11-21,25H2,1H3,(H,26,27)(H,28,29)/b10-9-/t22-/m0/s1.
What are the key properties of (2S)-6-azaniumyl-2-[[(Z)-octadec-9-enoyl]amino]hexanoate?
(2S)-6-azaniumyl-2-[[(Z)-octadec-9-enoyl]amino]hexanoate has a molecular weight of 410.64 g/mol, XLogP of 3.67, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-azaniumyl-2-[[(Z)-octadec-9-enoyl]amino]hexanoate is sourced from PubChem (CID 146170873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).