(Z)-N-[1-(dimethylamino)propyl]octadec-9-enamide;propanoic acid

C26H52N2O3 — CID 87105651

IUPAC(Z)-N-[1-(dimethylamino)propyl]octadec-9-enamide;propanoic acid
SMILESCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)NC(CC)N(C)C
InChIInChI=1S/C23H46N2O.C3H6O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)24-22(6-2)25(3)4;1-2-3(4)5/h13-14,22H,5-12,15-21H2,1-4H3,(H,24,26);2H2,1H3,(H,4,5)/b14-13-;
InChIKeyOCXFUZKAOASSAG-HPWRNOGASA-N
MW440.71 g/mol
LogP6.92
Rot. Bonds19

About (Z)-N-[1-(dimethylamino)propyl]octadec-9-enamide;propanoic acid

(Z)-N-[1-(dimethylamino)propyl]octadec-9-enamide;propanoic acid (PubChem CID 87105651) has the molecular formula C26H52N2O3 and a molecular weight of 440.71 g/mol. Its IUPAC name is (Z)-N-[1-(dimethylamino)propyl]octadec-9-enamide;propanoic acid.

Molecular Properties

Compound Name(Z)-N-[1-(dimethylamino)propyl]octadec-9-enamide;propanoic acid
PubChem CID87105651
Molecular FormulaC26H52N2O3
Molecular Weight440.71 g/mol
Exact Mass440.40
IUPAC Name(Z)-N-[1-(dimethylamino)propyl]octadec-9-enamide;propanoic acid
SMILESCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)NC(CC)N(C)C
InChIInChI=1S/C23H46N2O.C3H6O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)24-22(6-2)25(3)4;1-2-3(4)5/h13-14,22H,5-12,15-21H2,1-4H3,(H,24,26);2H2,1H3,(H,4,5)/b14-13-;
InChIKeyOCXFUZKAOASSAG-HPWRNOGASA-N
XLogP6.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

azane;N-[1-(dimethylamino)propyl]octadecanamide
CID 175326640
N-[1-(dimethylamino)propyl]tetradecanamide;phosphoric acid
CID 23169646
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
(Z)-N-(1-hydroxypropyl)octadec-9-enamide
CID 159234063
N-(1-hydroxypropyl)octadec-9-enamide
CID 173100220
3-[1-(dimethylamino)propylamino]pentacosa-1,16-dien-4-one;hydrochloride
CID 173197044
2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid
CID 88607469
N-[1-[1-(octadec-9-enoylamino)propoxy]propyl]octadec-9-enamide
CID 173446783
N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid
CID 173229029
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(dimethylamino)propyl]octadec-9-enamide;propanoic acid?
The IUPAC name of (Z)-N-[1-(dimethylamino)propyl]octadec-9-enamide;propanoic acid (CID 87105651) is (Z)-N-[1-(dimethylamino)propyl]octadec-9-enamide;propanoic acid.
What is the SMILES notation for (Z)-N-[1-(dimethylamino)propyl]octadec-9-enamide;propanoic acid?
The canonical SMILES for (Z)-N-[1-(dimethylamino)propyl]octadec-9-enamide;propanoic acid is CCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)NC(CC)N(C)C.
What is the InChIKey of (Z)-N-[1-(dimethylamino)propyl]octadec-9-enamide;propanoic acid?
The InChIKey is OCXFUZKAOASSAG-HPWRNOGASA-N. The full InChI is InChI=1S/C23H46N2O.C3H6O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)24-22(6-2)25(3)4;1-2-3(4)5/h13-14,22H,5-12,15-21H2,1-4H3,(H,24,26);2H2,1H3,(H,4,5)/b14-13-;.
What are the key properties of (Z)-N-[1-(dimethylamino)propyl]octadec-9-enamide;propanoic acid?
(Z)-N-[1-(dimethylamino)propyl]octadec-9-enamide;propanoic acid has a molecular weight of 440.71 g/mol, XLogP of 6.92, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-(dimethylamino)propyl]octadec-9-enamide;propanoic acid is sourced from PubChem (CID 87105651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).