(E)-N-[2-[2-hydroxyethyl-(2-hydroxypropan-2-yl)-methylazaniumyl]ethyl]octadec-2-enimidate;methyl hydrogen sulfate

C27H56N2O7S — CID 170847363

IUPAC(E)-N-[2-[2-hydroxyethyl-(2-hydroxypropan-2-yl)-methylazaniumyl]ethyl]octadec-2-enimidate;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCC/C=C/C([O-])=N/CC[N+](C)(CCO)C(C)(C)O.COS(=O)(=O)O
InChIInChI=1S/C26H52N2O3.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)27-21-22-28(4,23-24-29)26(2,3)31;1-5-6(2,3)4/h19-20,29,31H,5-18,21-24H2,1-4H3;1H3,(H,2,3,4)/b20-19+;
InChIKeyTZFLYWNGPWFCRN-RZLHGTIFSA-N
MW552.82 g/mol
LogP4.39
Rot. Bonds22

About (E)-N-[2-[2-hydroxyethyl-(2-hydroxypropan-2-yl)-methylazaniumyl]ethyl]octadec-2-enimidate;methyl hydrogen sulfate

(E)-N-[2-[2-hydroxyethyl-(2-hydroxypropan-2-yl)-methylazaniumyl]ethyl]octadec-2-enimidate;methyl hydrogen sulfate (PubChem CID 170847363) has the molecular formula C27H56N2O7S and a molecular weight of 552.82 g/mol. Its IUPAC name is (E)-N-[2-[2-hydroxyethyl-(2-hydroxypropan-2-yl)-methylazaniumyl]ethyl]octadec-2-enimidate;methyl hydrogen sulfate.

Molecular Properties

Compound Name(E)-N-[2-[2-hydroxyethyl-(2-hydroxypropan-2-yl)-methylazaniumyl]ethyl]octadec-2-enimidate;methyl hydrogen sulfate
PubChem CID170847363
Molecular FormulaC27H56N2O7S
Molecular Weight552.82 g/mol
Exact Mass552.38
IUPAC Name(E)-N-[2-[2-hydroxyethyl-(2-hydroxypropan-2-yl)-methylazaniumyl]ethyl]octadec-2-enimidate;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCC/C=C/C([O-])=N/CC[N+](C)(CCO)C(C)(C)O.COS(=O)(=O)O
InChIInChI=1S/C26H52N2O3.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)27-21-22-28(4,23-24-29)26(2,3)31;1-5-6(2,3)4/h19-20,29,31H,5-18,21-24H2,1-4H3;1H3,(H,2,3,4)/b20-19+;
InChIKeyTZFLYWNGPWFCRN-RZLHGTIFSA-N
XLogP4.39
TPSA139.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.82
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

potassium (E)-N-(3-sulfopropyl)tridec-2-enimidate
CID 101283823
(Z)-N-[2-(3-hydroxypropylamino)ethyl]octadec-9-enimidate;methyl hydrogen sulfate
CID 170840728
3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate
CID 139978483
N-[2-[diethyl(2-hydroxyethyl)azaniumyl]ethyl]octadecanimidate;ethyl hydrogen sulfate
CID 170845190
2-hydroxybutan-2-yl-methyl-dioctadecylazanium;methyl sulfate
CID 174822517
calcium;4-[[(E)-henicos-2-enoyl]amino]butane-1-sulfonic acid;(E)-N-(4-sulfonatobutyl)henicos-2-enimidate
CID 101284570
bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate
CID 139902801
tris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate
CID 87587536
sodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate
CID 170847700
methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 158435690
dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate
CID 87485636
lithium nonadec-2-enoate
CID 139791513

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-hydroxyethyl-(2-hydroxypropan-2-yl)-methylazaniumyl]ethyl]octadec-2-enimidate;methyl hydrogen sulfate?
The IUPAC name of (E)-N-[2-[2-hydroxyethyl-(2-hydroxypropan-2-yl)-methylazaniumyl]ethyl]octadec-2-enimidate;methyl hydrogen sulfate (CID 170847363) is (E)-N-[2-[2-hydroxyethyl-(2-hydroxypropan-2-yl)-methylazaniumyl]ethyl]octadec-2-enimidate;methyl hydrogen sulfate.
What is the SMILES notation for (E)-N-[2-[2-hydroxyethyl-(2-hydroxypropan-2-yl)-methylazaniumyl]ethyl]octadec-2-enimidate;methyl hydrogen sulfate?
The canonical SMILES for (E)-N-[2-[2-hydroxyethyl-(2-hydroxypropan-2-yl)-methylazaniumyl]ethyl]octadec-2-enimidate;methyl hydrogen sulfate is CCCCCCCCCCCCCCC/C=C/C([O-])=N/CC[N+](C)(CCO)C(C)(C)O.COS(=O)(=O)O.
What is the InChIKey of (E)-N-[2-[2-hydroxyethyl-(2-hydroxypropan-2-yl)-methylazaniumyl]ethyl]octadec-2-enimidate;methyl hydrogen sulfate?
The InChIKey is TZFLYWNGPWFCRN-RZLHGTIFSA-N. The full InChI is InChI=1S/C26H52N2O3.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)27-21-22-28(4,23-24-29)26(2,3)31;1-5-6(2,3)4/h19-20,29,31H,5-18,21-24H2,1-4H3;1H3,(H,2,3,4)/b20-19+;.
What are the key properties of (E)-N-[2-[2-hydroxyethyl-(2-hydroxypropan-2-yl)-methylazaniumyl]ethyl]octadec-2-enimidate;methyl hydrogen sulfate?
(E)-N-[2-[2-hydroxyethyl-(2-hydroxypropan-2-yl)-methylazaniumyl]ethyl]octadec-2-enimidate;methyl hydrogen sulfate has a molecular weight of 552.82 g/mol, XLogP of 4.39, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-hydroxyethyl-(2-hydroxypropan-2-yl)-methylazaniumyl]ethyl]octadec-2-enimidate;methyl hydrogen sulfate is sourced from PubChem (CID 170847363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).