[2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl]-tripropylazanium chloride

C30H62ClNO2 — CID 88503370

IUPAC[2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl]-tripropylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(O)C[N+](CCC)(CCC)CCC.[Cl-]
InChIInChI=1S/C30H62NO2.ClH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-33-29-30(32)28-31(24-6-2,25-7-3)26-8-4;/h15-16,30,32H,5-14,17-29H2,1-4H3;1H/q+1;/p-1/b16-15-;
InChIKeyXFGMXQLRQHFTCW-YFKNTREVSA-M
MW504.28 g/mol
LogP5.45
Rot. Bonds26

About [2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl]-tripropylazanium chloride

[2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl]-tripropylazanium chloride (PubChem CID 88503370) has the molecular formula C30H62ClNO2 and a molecular weight of 504.28 g/mol. Its IUPAC name is [2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl]-tripropylazanium chloride.

Molecular Properties

Compound Name[2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl]-tripropylazanium chloride
PubChem CID88503370
Molecular FormulaC30H62ClNO2
Molecular Weight504.28 g/mol
Exact Mass503.45
IUPAC Name[2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl]-tripropylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(O)C[N+](CCC)(CCC)CCC.[Cl-]
InChIInChI=1S/C30H62NO2.ClH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-33-29-30(32)28-31(24-6-2,25-7-3)26-8-4;/h15-16,30,32H,5-14,17-29H2,1-4H3;1H/q+1;/p-1/b16-15-;
InChIKeyXFGMXQLRQHFTCW-YFKNTREVSA-M
XLogP5.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.28
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride
CID 88657652
(2S)-1-methoxy-3-nonadec-6-enoxypropan-2-ol
CID 91608412
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
triethyl-(2-hydroxy-3-tetradecoxypropyl)azanium chloride
CID 71335416
1-(dimethylamino)-3-[(Z)-nonadec-10-enoxy]propan-2-ol
CID 89311398
(2R)-1-octadeca-9,12-dienoxyundecan-2-ol
CID 123987134
(2-hydroxy-3-tetradecoxypropyl)-trimethylazanium chloride
CID 88503365
(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride
CID 86243846
3-[(E)-dec-5-enoxy]propane-1,2-diol
CID 101275410
3-[(3-dodecoxy-2-hydroxypropyl)-dipropylazaniumyl]propyl-hydroxyphosphinate
CID 19961344

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl]-tripropylazanium chloride?
The IUPAC name of [2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl]-tripropylazanium chloride (CID 88503370) is [2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl]-tripropylazanium chloride.
What is the SMILES notation for [2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl]-tripropylazanium chloride?
The canonical SMILES for [2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl]-tripropylazanium chloride is CCCCCCCC/C=C\CCCCCCCCOCC(O)C[N+](CCC)(CCC)CCC.[Cl-].
What is the InChIKey of [2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl]-tripropylazanium chloride?
The InChIKey is XFGMXQLRQHFTCW-YFKNTREVSA-M. The full InChI is InChI=1S/C30H62NO2.ClH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-33-29-30(32)28-31(24-6-2,25-7-3)26-8-4;/h15-16,30,32H,5-14,17-29H2,1-4H3;1H/q+1;/p-1/b16-15-;.
What are the key properties of [2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl]-tripropylazanium chloride?
[2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl]-tripropylazanium chloride has a molecular weight of 504.28 g/mol, XLogP of 5.45, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl]-tripropylazanium chloride is sourced from PubChem (CID 88503370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).