1,5-dihydroxypentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate

C24H51NO6S — CID 139595070

IUPAC1,5-dihydroxypentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC[NH2+]C(CCO)CCO.COS(=O)(=O)[O-]
InChIInChI=1S/C23H47NO2.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-23(18-21-25)19-22-26;1-5-6(2,3)4/h9-10,23-26H,2-8,11-22H2,1H3;1H3,(H,2,3,4)/b10-9-;
InChIKeyGITASUKBZBVXHQ-KVVVOXFISA-N
MW481.74 g/mol
LogP3.81
Rot. Bonds22

About 1,5-dihydroxypentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate

1,5-dihydroxypentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate (PubChem CID 139595070) has the molecular formula C24H51NO6S and a molecular weight of 481.74 g/mol. Its IUPAC name is 1,5-dihydroxypentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate.

Molecular Properties

Compound Name1,5-dihydroxypentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate
PubChem CID139595070
Molecular FormulaC24H51NO6S
Molecular Weight481.74 g/mol
Exact Mass481.34
IUPAC Name1,5-dihydroxypentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC[NH2+]C(CCO)CCO.COS(=O)(=O)[O-]
InChIInChI=1S/C23H47NO2.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-23(18-21-25)19-22-26;1-5-6(2,3)4/h9-10,23-26H,2-8,11-22H2,1H3;1H3,(H,2,3,4)/b10-9-;
InChIKeyGITASUKBZBVXHQ-KVVVOXFISA-N
XLogP3.81
TPSA123.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.74
LogP ≤ 53.81
H-Bond Donors ≤ 53
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

CID 3025004
CID 3025004
CID 139597538
CID 139597538
CID 3025005
CID 3025005
CID 56610642
CID 56610642
CID 87099651
CID 87099651
CID 87169452
CID 87169452
CID 87320511
CID 87320511
CID 88093812
CID 88093812
CID 89573331
CID 89573331
CID 91544855
CID 91544855
CID 117814967
CID 117814967
CID 124136393
CID 124136393

Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxypentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate?
The IUPAC name of 1,5-dihydroxypentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate (CID 139595070) is 1,5-dihydroxypentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate.
What is the SMILES notation for 1,5-dihydroxypentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate?
The canonical SMILES for 1,5-dihydroxypentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate is CCCCCCCC/C=C\CCCCCCCC[NH2+]C(CCO)CCO.COS(=O)(=O)[O-].
What is the InChIKey of 1,5-dihydroxypentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate?
The InChIKey is GITASUKBZBVXHQ-KVVVOXFISA-N. The full InChI is InChI=1S/C23H47NO2.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-23(18-21-25)19-22-26;1-5-6(2,3)4/h9-10,23-26H,2-8,11-22H2,1H3;1H3,(H,2,3,4)/b10-9-;.
What are the key properties of 1,5-dihydroxypentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate?
1,5-dihydroxypentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate has a molecular weight of 481.74 g/mol, XLogP of 3.81, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydroxypentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate is sourced from PubChem (CID 139595070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).