azane;methyl hydrogen sulfate;(Z)-N-[1-[4-methyl-2-[(Z)-octadec-9-enoyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide

C43H84N4O6S — CID 175178227

IUPACazane;methyl hydrogen sulfate;(Z)-N-[1-[4-methyl-2-[(Z)-octadec-9-enoyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(C)N1CC(C)N=C1C(=O)CCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)O.N
InChIInChI=1S/C42H77N3O2.CH4O4S.H3N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(46)42-43-38(3)37-45(42)39(4)44-41(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4;/h19-22,38-39H,5-18,23-37H2,1-4H3,(H,44,47);1H3,(H,2,3,4);1H3/b21-19-,22-20-;;
InChIKeyAIKHNWDSEONXJM-ZEUFFFBISA-N
MW785.23 g/mol
LogP11.79
Rot. Bonds34

About azane;methyl hydrogen sulfate;(Z)-N-[1-[4-methyl-2-[(Z)-octadec-9-enoyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide

azane;methyl hydrogen sulfate;(Z)-N-[1-[4-methyl-2-[(Z)-octadec-9-enoyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide (PubChem CID 175178227) has the molecular formula C43H84N4O6S and a molecular weight of 785.23 g/mol. Its IUPAC name is azane;methyl hydrogen sulfate;(Z)-N-[1-[4-methyl-2-[(Z)-octadec-9-enoyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide.

Molecular Properties

Compound Nameazane;methyl hydrogen sulfate;(Z)-N-[1-[4-methyl-2-[(Z)-octadec-9-enoyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide
PubChem CID175178227
Molecular FormulaC43H84N4O6S
Molecular Weight785.23 g/mol
Exact Mass784.61
IUPAC Nameazane;methyl hydrogen sulfate;(Z)-N-[1-[4-methyl-2-[(Z)-octadec-9-enoyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(C)N1CC(C)N=C1C(=O)CCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)O.N
InChIInChI=1S/C42H77N3O2.CH4O4S.H3N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(46)42-43-38(3)37-45(42)39(4)44-41(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4;/h19-22,38-39H,5-18,23-37H2,1-4H3,(H,44,47);1H3,(H,2,3,4);1H3/b21-19-,22-20-;;
InChIKeyAIKHNWDSEONXJM-ZEUFFFBISA-N
XLogP11.79
TPSA160.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.23
LogP ≤ 511.79
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'}

Analyze azane;methyl hydrogen sulfate;(Z)-N-[1-[4-methyl-2-[(Z)-octadec-9-enoyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide with MolForge

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Related Compounds

N-[1-(3-methyl-2-octadecyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide;methyl sulfate
CID 88513295
(Z)-N-[(Z)-3-(4,5-dihydro-1H-imidazole-2-carbonyl)-3-methylnonadec-10-en-2-yl]octadec-9-enamide;methyl hydrogen sulfate
CID 175053997
methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate
CID 169210967
1-(1-methyl-3-octadec-9-enoyl-4,5-dihydroimidazol-1-ium-2-yl)octadec-9-en-1-one;methyl sulfate
CID 173381241
methyl hydrogen sulfate;(E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]octadec-9-enamide
CID 5475250
sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate
CID 175149872
methyl hydrogen sulfate;(Z)-2-[[(Z)-1-oxoicos-11-en-2-yl]amino]icos-11-enal
CID 173323272
(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide
CID 66509136
(Z)-N-[(2R)-1-hydroxypropan-2-yl]docos-13-enamide
CID 53318751
N-(1-hydroxypropan-2-yl)tetracos-15-enamide
CID 173265118
[(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium
CID 142402364
(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one;methyl hydrogen sulfate
CID 5475225

Frequently Asked Questions

What is the IUPAC name of azane;methyl hydrogen sulfate;(Z)-N-[1-[4-methyl-2-[(Z)-octadec-9-enoyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide?
The IUPAC name of azane;methyl hydrogen sulfate;(Z)-N-[1-[4-methyl-2-[(Z)-octadec-9-enoyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide (CID 175178227) is azane;methyl hydrogen sulfate;(Z)-N-[1-[4-methyl-2-[(Z)-octadec-9-enoyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide.
What is the SMILES notation for azane;methyl hydrogen sulfate;(Z)-N-[1-[4-methyl-2-[(Z)-octadec-9-enoyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide?
The canonical SMILES for azane;methyl hydrogen sulfate;(Z)-N-[1-[4-methyl-2-[(Z)-octadec-9-enoyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NC(C)N1CC(C)N=C1C(=O)CCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)O.N.
What is the InChIKey of azane;methyl hydrogen sulfate;(Z)-N-[1-[4-methyl-2-[(Z)-octadec-9-enoyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide?
The InChIKey is AIKHNWDSEONXJM-ZEUFFFBISA-N. The full InChI is InChI=1S/C42H77N3O2.CH4O4S.H3N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(46)42-43-38(3)37-45(42)39(4)44-41(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4;/h19-22,38-39H,5-18,23-37H2,1-4H3,(H,44,47);1H3,(H,2,3,4);1H3/b21-19-,22-20-;;.
What are the key properties of azane;methyl hydrogen sulfate;(Z)-N-[1-[4-methyl-2-[(Z)-octadec-9-enoyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide?
azane;methyl hydrogen sulfate;(Z)-N-[1-[4-methyl-2-[(Z)-octadec-9-enoyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide has a molecular weight of 785.23 g/mol, XLogP of 11.79, 34 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azane;methyl hydrogen sulfate;(Z)-N-[1-[4-methyl-2-[(Z)-octadec-9-enoyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide is sourced from PubChem (CID 175178227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).