bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate

C46H96N2O8S — CID 139902801

IUPACbis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(CCO)CCO.CCCCCCCC/C=C\CCCCCCCC[N+](C)(CCO)CCO.O=S(=O)([O-])[O-]
InChIInChI=1S/2C23H48NO2.H2O4S/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(2,20-22-25)21-23-26;1-5(2,3)4/h2*10-11,25-26H,3-9,12-23H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2/b2*11-10-;
InChIKeyOREUPZWKOQLIPT-DEZACRSWSA-L
MW837.35 g/mol
LogP9.57
Rot. Bonds40

About bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate

bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate (PubChem CID 139902801) has the molecular formula C46H96N2O8S and a molecular weight of 837.35 g/mol. Its IUPAC name is bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate.

Molecular Properties

Compound Namebis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate
PubChem CID139902801
Molecular FormulaC46H96N2O8S
Molecular Weight837.35 g/mol
Exact Mass836.69
IUPAC Namebis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(CCO)CCO.CCCCCCCC/C=C\CCCCCCCC[N+](C)(CCO)CCO.O=S(=O)([O-])[O-]
InChIInChI=1S/2C23H48NO2.H2O4S/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(2,20-22-25)21-23-26;1-5(2,3)4/h2*10-11,25-26H,3-9,12-23H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2/b2*11-10-;
InChIKeyOREUPZWKOQLIPT-DEZACRSWSA-L
XLogP9.57
TPSA161.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.35
LogP ≤ 59.57
H-Bond Donors ≤ 54
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium
CID 6912877
2-hydroxyethyl-bis(icos-9-enyl)-methylazanium
CID 173220968
bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate
CID 175018005
bis(decyl-methyl-dioctylazanium);sulfate
CID 175748947
bis(bis[(Z)-2-carboxyicos-11-enyl]-(2-hydroxyethyl)-methylazanium);sulfate
CID 175822559
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
CID 139772674
2-hydroxyethyl-methyl-dioctadecylazanium bromide
CID 14068061
3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate
CID 139978483
methyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate
CID 118385659
bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate
CID 139970602
bis(2-hydroxyethyl)-methyl-octadecylazanium;dimethyl sulfate
CID 87899809

Frequently Asked Questions

What is the IUPAC name of bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate?
The IUPAC name of bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate (CID 139902801) is bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate.
What is the SMILES notation for bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate?
The canonical SMILES for bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate is CCCCCCCC/C=C\CCCCCCCC[N+](C)(CCO)CCO.CCCCCCCC/C=C\CCCCCCCC[N+](C)(CCO)CCO.O=S(=O)([O-])[O-].
What is the InChIKey of bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate?
The InChIKey is OREUPZWKOQLIPT-DEZACRSWSA-L. The full InChI is InChI=1S/2C23H48NO2.H2O4S/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(2,20-22-25)21-23-26;1-5(2,3)4/h2*10-11,25-26H,3-9,12-23H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2/b2*11-10-;.
What are the key properties of bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate?
bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate has a molecular weight of 837.35 g/mol, XLogP of 9.57, 40 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate is sourced from PubChem (CID 139902801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).