(Z)-N-[2-(3-hydroxypropylamino)ethyl]octadec-9-enimidate;methyl hydrogen sulfate

C24H49N2O6S- — CID 170840728

IUPAC(Z)-N-[2-(3-hydroxypropylamino)ethyl]octadec-9-enimidate;methyl hydrogen sulfate
SMILESCCCCCCCC/C=C\CCCCCCC/C([O-])=N/CCNCCCO.COS(=O)(=O)O
InChIInChI=1S/C23H46N2O2.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(27)25-21-20-24-19-17-22-26;1-5-6(2,3)4/h9-10,24,26H,2-8,11-22H2,1H3,(H,25,27);1H3,(H,2,3,4)/p-1/b10-9-;
InChIKeyWOJFQTBHOGDZSA-KVVVOXFISA-M
MW493.73 g/mol
LogP4.19
Rot. Bonds22

About (Z)-N-[2-(3-hydroxypropylamino)ethyl]octadec-9-enimidate;methyl hydrogen sulfate

(Z)-N-[2-(3-hydroxypropylamino)ethyl]octadec-9-enimidate;methyl hydrogen sulfate (PubChem CID 170840728) has the molecular formula C24H49N2O6S- and a molecular weight of 493.73 g/mol. Its IUPAC name is (Z)-N-[2-(3-hydroxypropylamino)ethyl]octadec-9-enimidate;methyl hydrogen sulfate.

Molecular Properties

Compound Name(Z)-N-[2-(3-hydroxypropylamino)ethyl]octadec-9-enimidate;methyl hydrogen sulfate
PubChem CID170840728
Molecular FormulaC24H49N2O6S-
Molecular Weight493.73 g/mol
Exact Mass493.33
IUPAC Name(Z)-N-[2-(3-hydroxypropylamino)ethyl]octadec-9-enimidate;methyl hydrogen sulfate
SMILESCCCCCCCC/C=C\CCCCCCC/C([O-])=N/CCNCCCO.COS(=O)(=O)O
InChIInChI=1S/C23H46N2O2.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(27)25-21-20-24-19-17-22-26;1-5-6(2,3)4/h9-10,24,26H,2-8,11-22H2,1H3,(H,25,27);1H3,(H,2,3,4)/p-1/b10-9-;
InChIKeyWOJFQTBHOGDZSA-KVVVOXFISA-M
XLogP4.19
TPSA131.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.73
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate
CID 170847700
potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate
CID 101283847
3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propan-1-ol
CID 134205305
(Z)-docos-13-enoic acid;2-[[(Z)-octadec-9-enyl]amino]ethanol
CID 87840086
sodium (Z)-N-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethyl]octadec-9-enimidate
CID 102267572
(Z)-N-hexadecyloctadec-9-en-1-amine
CID 86624385
(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine
CID 146653047
(E)-N-[(E)-heptadec-8-enyl]heptadec-8-en-1-amine
CID 162361236
(E)-N-[2-[2-hydroxyethyl-(2-hydroxypropan-2-yl)-methylazaniumyl]ethyl]octadec-2-enimidate;methyl hydrogen sulfate
CID 170847363
potassium N-(2-sulfoethyl)tetracosanimidate
CID 101283150
sodium N-(2-sulfoethyl)heptadecanimidate
CID 101283128
sodium N-(2-sulfoethyl)pentadecanimidate
CID 101283121

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-(3-hydroxypropylamino)ethyl]octadec-9-enimidate;methyl hydrogen sulfate?
The IUPAC name of (Z)-N-[2-(3-hydroxypropylamino)ethyl]octadec-9-enimidate;methyl hydrogen sulfate (CID 170840728) is (Z)-N-[2-(3-hydroxypropylamino)ethyl]octadec-9-enimidate;methyl hydrogen sulfate.
What is the SMILES notation for (Z)-N-[2-(3-hydroxypropylamino)ethyl]octadec-9-enimidate;methyl hydrogen sulfate?
The canonical SMILES for (Z)-N-[2-(3-hydroxypropylamino)ethyl]octadec-9-enimidate;methyl hydrogen sulfate is CCCCCCCC/C=C\CCCCCCC/C([O-])=N/CCNCCCO.COS(=O)(=O)O.
What is the InChIKey of (Z)-N-[2-(3-hydroxypropylamino)ethyl]octadec-9-enimidate;methyl hydrogen sulfate?
The InChIKey is WOJFQTBHOGDZSA-KVVVOXFISA-M. The full InChI is InChI=1S/C23H46N2O2.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(27)25-21-20-24-19-17-22-26;1-5-6(2,3)4/h9-10,24,26H,2-8,11-22H2,1H3,(H,25,27);1H3,(H,2,3,4)/p-1/b10-9-;.
What are the key properties of (Z)-N-[2-(3-hydroxypropylamino)ethyl]octadec-9-enimidate;methyl hydrogen sulfate?
(Z)-N-[2-(3-hydroxypropylamino)ethyl]octadec-9-enimidate;methyl hydrogen sulfate has a molecular weight of 493.73 g/mol, XLogP of 4.19, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-(3-hydroxypropylamino)ethyl]octadec-9-enimidate;methyl hydrogen sulfate is sourced from PubChem (CID 170840728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).