[(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium

C21H44N2O5P+ — CID 89021574

IUPAC[(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CN)CO[P+](O)(O)O
InChIInChI=1S/C21H43N2O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(18-22)19-28-29(25,26)27/h9-10,20,25-27H,2-8,11-19,22H2,1H3/p+1/b10-9-/t20-/m0/s1
InChIKeyBOKHAKRWZPJQJN-QJRAZLAKSA-O
MW435.57 g/mol
LogP4.14
Rot. Bonds20

About [(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium

[(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium (PubChem CID 89021574) has the molecular formula C21H44N2O5P+ and a molecular weight of 435.57 g/mol. Its IUPAC name is [(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium.

Molecular Properties

Compound Name[(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium
PubChem CID89021574
Molecular FormulaC21H44N2O5P+
Molecular Weight435.57 g/mol
Exact Mass435.30
IUPAC Name[(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CN)CO[P+](O)(O)O
InChIInChI=1S/C21H43N2O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(18-22)19-28-29(25,26)27/h9-10,20,25-27H,2-8,11-19,22H2,1H3/p+1/b10-9-/t20-/m0/s1
InChIKeyBOKHAKRWZPJQJN-QJRAZLAKSA-O
XLogP4.14
TPSA125.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

[(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90790864
[(2S)-3-(4-chlorophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium
CID 70841417
(Z)-N-(1-hydroxypropyl)octadec-9-enamide
CID 159234063
1-aminopropan-2-ol;(Z)-octadec-9-enamide
CID 174925516
N-(1-hydroxypropyl)octadec-9-enamide
CID 173100220
trihydroxy-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]phosphanium
CID 89021568
(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride
CID 155550276
N-(1-hydroxyhexan-2-yl)icos-11-enamide
CID 173265163
N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide
CID 91503776
methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate
CID 169210967
[(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90893496
[2-[3-(diaminomethylamino)propanoylamino]-3-heptadec-9-enoyloxypropyl] heptadec-9-enoate
CID 73430562

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium?
The IUPAC name of [(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium (CID 89021574) is [(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium.
What is the SMILES notation for [(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium?
The canonical SMILES for [(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CN)CO[P+](O)(O)O.
What is the InChIKey of [(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium?
The InChIKey is BOKHAKRWZPJQJN-QJRAZLAKSA-O. The full InChI is InChI=1S/C21H43N2O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(18-22)19-28-29(25,26)27/h9-10,20,25-27H,2-8,11-19,22H2,1H3/p+1/b10-9-/t20-/m0/s1.
What are the key properties of [(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium?
[(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium has a molecular weight of 435.57 g/mol, XLogP of 4.14, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium is sourced from PubChem (CID 89021574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).