1,5-bis(2-hydroxyethoxy)pentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate

C28H59NO8S — CID 139597538

IUPAC1,5-bis(2-hydroxyethoxy)pentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC[NH2+]C(CCOCCO)CCOCCO.COS(=O)(=O)[O-]
InChIInChI=1S/C27H55NO4.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-27(18-23-31-25-21-29)19-24-32-26-22-30;1-5-6(2,3)4/h9-10,27-30H,2-8,11-26H2,1H3;1H3,(H,2,3,4)/b10-9-;
InChIKeyVTVIIZUWNXHPSK-KVVVOXFISA-N
MW569.85 g/mol
LogP3.85
Rot. Bonds28

About 1,5-bis(2-hydroxyethoxy)pentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate

1,5-bis(2-hydroxyethoxy)pentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate (PubChem CID 139597538) has the molecular formula C28H59NO8S and a molecular weight of 569.85 g/mol. Its IUPAC name is 1,5-bis(2-hydroxyethoxy)pentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate.

Molecular Properties

Compound Name1,5-bis(2-hydroxyethoxy)pentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate
PubChem CID139597538
Molecular FormulaC28H59NO8S
Molecular Weight569.85 g/mol
Exact Mass569.40
IUPAC Name1,5-bis(2-hydroxyethoxy)pentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC[NH2+]C(CCOCCO)CCOCCO.COS(=O)(=O)[O-]
InChIInChI=1S/C27H55NO4.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-27(18-23-31-25-21-29)19-24-32-26-22-30;1-5-6(2,3)4/h9-10,27-30H,2-8,11-26H2,1H3;1H3,(H,2,3,4)/b10-9-;
InChIKeyVTVIIZUWNXHPSK-KVVVOXFISA-N
XLogP3.85
TPSA141.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.85
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2-hydroxyethoxy)pentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate?
The IUPAC name of 1,5-bis(2-hydroxyethoxy)pentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate (CID 139597538) is 1,5-bis(2-hydroxyethoxy)pentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate.
What is the SMILES notation for 1,5-bis(2-hydroxyethoxy)pentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate?
The canonical SMILES for 1,5-bis(2-hydroxyethoxy)pentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate is CCCCCCCC/C=C\CCCCCCCC[NH2+]C(CCOCCO)CCOCCO.COS(=O)(=O)[O-].
What is the InChIKey of 1,5-bis(2-hydroxyethoxy)pentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate?
The InChIKey is VTVIIZUWNXHPSK-KVVVOXFISA-N. The full InChI is InChI=1S/C27H55NO4.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-27(18-23-31-25-21-29)19-24-32-26-22-30;1-5-6(2,3)4/h9-10,27-30H,2-8,11-26H2,1H3;1H3,(H,2,3,4)/b10-9-;.
What are the key properties of 1,5-bis(2-hydroxyethoxy)pentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate?
1,5-bis(2-hydroxyethoxy)pentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate has a molecular weight of 569.85 g/mol, XLogP of 3.85, 28 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2-hydroxyethoxy)pentan-3-yl-[(Z)-octadec-9-enyl]azanium;methyl sulfate is sourced from PubChem (CID 139597538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).