methyl hydrogen sulfate;N-[2-(2-octadecyl-4,5-dihydroimidazol-1-yl)propan-2-yl]octadecanamide

C43H87N3O5S — CID 175363733

IUPACmethyl hydrogen sulfate;N-[2-(2-octadecyl-4,5-dihydroimidazol-1-yl)propan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCCC1=NCCN1C(C)(C)NC(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C42H83N3O.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-40-43-38-39-45(40)42(3,4)44-41(46)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h5-39H2,1-4H3,(H,44,46);1H3,(H,2,3,4)
InChIKeyQDEZTVMNNKNCNG-UHFFFAOYSA-N
MW758.25 g/mol
LogP12.90
Rot. Bonds36

About methyl hydrogen sulfate;N-[2-(2-octadecyl-4,5-dihydroimidazol-1-yl)propan-2-yl]octadecanamide

methyl hydrogen sulfate;N-[2-(2-octadecyl-4,5-dihydroimidazol-1-yl)propan-2-yl]octadecanamide (PubChem CID 175363733) has the molecular formula C43H87N3O5S and a molecular weight of 758.25 g/mol. Its IUPAC name is methyl hydrogen sulfate;N-[2-(2-octadecyl-4,5-dihydroimidazol-1-yl)propan-2-yl]octadecanamide.

Molecular Properties

Compound Namemethyl hydrogen sulfate;N-[2-(2-octadecyl-4,5-dihydroimidazol-1-yl)propan-2-yl]octadecanamide
PubChem CID175363733
Molecular FormulaC43H87N3O5S
Molecular Weight758.25 g/mol
Exact Mass757.64
IUPAC Namemethyl hydrogen sulfate;N-[2-(2-octadecyl-4,5-dihydroimidazol-1-yl)propan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCCC1=NCCN1C(C)(C)NC(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C42H83N3O.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-40-43-38-39-45(40)42(3,4)44-41(46)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h5-39H2,1-4H3,(H,44,46);1H3,(H,2,3,4)
InChIKeyQDEZTVMNNKNCNG-UHFFFAOYSA-N
XLogP12.90
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.25
LogP ≤ 512.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide
CID 67907386
N-[2-(2-pentadecyl-4,5-dihydroimidazol-1-yl)ethyl]hexadecanamide
CID 3017980
N-[2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)propyl]octadecanamide
CID 177084896
N-[1-(2-dodecyl-4,5-dihydroimidazol-1-yl)propyl]dodecanamide;hydrochloride
CID 173188481
(E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide
CID 161246813
(Z)-2-methyl-2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]icos-11-en-1-amine
CID 70520447
(Z)-N-[2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide;hydrochloride
CID 173219048
2-(2-tetradecyl-4,5-dihydroimidazol-1-yl)ethyl octadecanoate
CID 67791483
2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)acetic acid
CID 57142783
N-(2-hydroxypropan-2-yl)heptanamide
CID 139307065
(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
N-(1-hydroxy-2-methylpropan-2-yl)dodecanamide
CID 13410459

Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;N-[2-(2-octadecyl-4,5-dihydroimidazol-1-yl)propan-2-yl]octadecanamide?
The IUPAC name of methyl hydrogen sulfate;N-[2-(2-octadecyl-4,5-dihydroimidazol-1-yl)propan-2-yl]octadecanamide (CID 175363733) is methyl hydrogen sulfate;N-[2-(2-octadecyl-4,5-dihydroimidazol-1-yl)propan-2-yl]octadecanamide.
What is the SMILES notation for methyl hydrogen sulfate;N-[2-(2-octadecyl-4,5-dihydroimidazol-1-yl)propan-2-yl]octadecanamide?
The canonical SMILES for methyl hydrogen sulfate;N-[2-(2-octadecyl-4,5-dihydroimidazol-1-yl)propan-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCCC1=NCCN1C(C)(C)NC(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;N-[2-(2-octadecyl-4,5-dihydroimidazol-1-yl)propan-2-yl]octadecanamide?
The InChIKey is QDEZTVMNNKNCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83N3O.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-40-43-38-39-45(40)42(3,4)44-41(46)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h5-39H2,1-4H3,(H,44,46);1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;N-[2-(2-octadecyl-4,5-dihydroimidazol-1-yl)propan-2-yl]octadecanamide?
methyl hydrogen sulfate;N-[2-(2-octadecyl-4,5-dihydroimidazol-1-yl)propan-2-yl]octadecanamide has a molecular weight of 758.25 g/mol, XLogP of 12.90, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;N-[2-(2-octadecyl-4,5-dihydroimidazol-1-yl)propan-2-yl]octadecanamide is sourced from PubChem (CID 175363733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).