(Z)-N-(2-aminoethyl)-N-(2-hydroxyethyl)octadec-9-enamide;tridecyl phosphate

C35H71N2O6P-2 — CID 138395796

IUPAC(Z)-N-(2-aminoethyl)-N-(2-hydroxyethyl)octadec-9-enamide;tridecyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(CCN)CCO.CCCCCCCCCCCCCOP(=O)([O-])[O-]
InChIInChI=1S/C22H44N2O2.C13H29O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24(19-18-23)20-21-25;1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16/h9-10,25H,2-8,11-21,23H2,1H3;2-13H2,1H3,(H2,14,15,16)/p-2/b10-9-;
InChIKeyCAVMDEGIJWLKCC-KVVVOXFISA-L
MW646.94 g/mol
LogP7.95
Rot. Bonds32

About (Z)-N-(2-aminoethyl)-N-(2-hydroxyethyl)octadec-9-enamide;tridecyl phosphate

(Z)-N-(2-aminoethyl)-N-(2-hydroxyethyl)octadec-9-enamide;tridecyl phosphate (PubChem CID 138395796) has the molecular formula C35H71N2O6P-2 and a molecular weight of 646.94 g/mol. Its IUPAC name is (Z)-N-(2-aminoethyl)-N-(2-hydroxyethyl)octadec-9-enamide;tridecyl phosphate.

Molecular Properties

Compound Name(Z)-N-(2-aminoethyl)-N-(2-hydroxyethyl)octadec-9-enamide;tridecyl phosphate
PubChem CID138395796
Molecular FormulaC35H71N2O6P-2
Molecular Weight646.94 g/mol
Exact Mass646.51
IUPAC Name(Z)-N-(2-aminoethyl)-N-(2-hydroxyethyl)octadec-9-enamide;tridecyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(CCN)CCO.CCCCCCCCCCCCCOP(=O)([O-])[O-]
InChIInChI=1S/C22H44N2O2.C13H29O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24(19-18-23)20-21-25;1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16/h9-10,25H,2-8,11-21,23H2,1H3;2-13H2,1H3,(H2,14,15,16)/p-2/b10-9-;
InChIKeyCAVMDEGIJWLKCC-KVVVOXFISA-L
XLogP7.95
TPSA138.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.94
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N,N-bis(2-octadec-9-enoxyethyl)propanamide
CID 123896658
N-(3-aminopropyl)-N-(2-hydroxyethyl)octanamide
CID 135358896
N-tetradecyl-N-undecyloctadec-9-enamide
CID 173113706
disodium;4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfonatobutanoate
CID 20981965
N-(2-aminoethyl)-N-butylheptanamide
CID 114754100
2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 88888759
N-[3-[bis(3-hydroxypropyl)amino]propyl]-N-(3-hydroxypropyl)octadec-9-enamide
CID 173431386
bis(neodymium(3+));octyl phosphate
CID 141387677
4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid
CID 20981966
(Z)-N-(2-hydroxyethyl)-N-[2-(methylamino)propyl]octadec-9-enamide
CID 88834006
3-amino-N-hexyl-N-(2-hydroxyethyl)propanamide
CID 60962564
(Z)-N,N-diethyloctadec-9-enamide;phosphoric acid
CID 172720663

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-aminoethyl)-N-(2-hydroxyethyl)octadec-9-enamide;tridecyl phosphate?
The IUPAC name of (Z)-N-(2-aminoethyl)-N-(2-hydroxyethyl)octadec-9-enamide;tridecyl phosphate (CID 138395796) is (Z)-N-(2-aminoethyl)-N-(2-hydroxyethyl)octadec-9-enamide;tridecyl phosphate.
What is the SMILES notation for (Z)-N-(2-aminoethyl)-N-(2-hydroxyethyl)octadec-9-enamide;tridecyl phosphate?
The canonical SMILES for (Z)-N-(2-aminoethyl)-N-(2-hydroxyethyl)octadec-9-enamide;tridecyl phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)N(CCN)CCO.CCCCCCCCCCCCCOP(=O)([O-])[O-].
What is the InChIKey of (Z)-N-(2-aminoethyl)-N-(2-hydroxyethyl)octadec-9-enamide;tridecyl phosphate?
The InChIKey is CAVMDEGIJWLKCC-KVVVOXFISA-L. The full InChI is InChI=1S/C22H44N2O2.C13H29O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24(19-18-23)20-21-25;1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16/h9-10,25H,2-8,11-21,23H2,1H3;2-13H2,1H3,(H2,14,15,16)/p-2/b10-9-;.
What are the key properties of (Z)-N-(2-aminoethyl)-N-(2-hydroxyethyl)octadec-9-enamide;tridecyl phosphate?
(Z)-N-(2-aminoethyl)-N-(2-hydroxyethyl)octadec-9-enamide;tridecyl phosphate has a molecular weight of 646.94 g/mol, XLogP of 7.95, 32 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-aminoethyl)-N-(2-hydroxyethyl)octadec-9-enamide;tridecyl phosphate is sourced from PubChem (CID 138395796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).