(Z)-N-[(Z)-3-(4,5-dihydro-1H-imidazole-2-carbonyl)-3-methylnonadec-10-en-2-yl]octadec-9-enamide;methyl hydrogen sulfate

C43H81N3O6S — CID 175053997

IUPAC(Z)-N-[(Z)-3-(4,5-dihydro-1H-imidazole-2-carbonyl)-3-methylnonadec-10-en-2-yl]octadec-9-enamide;methyl hydrogen sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(C)C(C)(CCCCCC/C=C\CCCCCCCC)C(=O)C1=NCCN1.COS(=O)(=O)O
InChIInChI=1S/C42H77N3O2.CH4O4S/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(46)45-38(3)42(4,40(47)41-43-36-37-44-41)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h19-21,23,38H,5-18,22,24-37H2,1-4H3,(H,43,44)(H,45,46);1H3,(H,2,3,4)/b21-19-,23-20-;
InChIKeyINQMCZKGXRMVQN-OAUJJJRNSA-N
MW768.20 g/mol
LogP11.19
Rot. Bonds34

About (Z)-N-[(Z)-3-(4,5-dihydro-1H-imidazole-2-carbonyl)-3-methylnonadec-10-en-2-yl]octadec-9-enamide;methyl hydrogen sulfate

(Z)-N-[(Z)-3-(4,5-dihydro-1H-imidazole-2-carbonyl)-3-methylnonadec-10-en-2-yl]octadec-9-enamide;methyl hydrogen sulfate (PubChem CID 175053997) has the molecular formula C43H81N3O6S and a molecular weight of 768.20 g/mol. Its IUPAC name is (Z)-N-[(Z)-3-(4,5-dihydro-1H-imidazole-2-carbonyl)-3-methylnonadec-10-en-2-yl]octadec-9-enamide;methyl hydrogen sulfate.

Molecular Properties

Compound Name(Z)-N-[(Z)-3-(4,5-dihydro-1H-imidazole-2-carbonyl)-3-methylnonadec-10-en-2-yl]octadec-9-enamide;methyl hydrogen sulfate
PubChem CID175053997
Molecular FormulaC43H81N3O6S
Molecular Weight768.20 g/mol
Exact Mass767.58
IUPAC Name(Z)-N-[(Z)-3-(4,5-dihydro-1H-imidazole-2-carbonyl)-3-methylnonadec-10-en-2-yl]octadec-9-enamide;methyl hydrogen sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(C)C(C)(CCCCCC/C=C\CCCCCCCC)C(=O)C1=NCCN1.COS(=O)(=O)O
InChIInChI=1S/C42H77N3O2.CH4O4S/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(46)45-38(3)42(4,40(47)41-43-36-37-44-41)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h19-21,23,38H,5-18,22,24-37H2,1-4H3,(H,43,44)(H,45,46);1H3,(H,2,3,4)/b21-19-,23-20-;
InChIKeyINQMCZKGXRMVQN-OAUJJJRNSA-N
XLogP11.19
TPSA134.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.20
LogP ≤ 511.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (Z)-N-[(Z)-3-(4,5-dihydro-1H-imidazole-2-carbonyl)-3-methylnonadec-10-en-2-yl]octadec-9-enamide;methyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(4,5-dihydro-1H-imidazol-2-yl)-3-methylicos-11-en-2-yl]octadec-9-enamide
CID 56633350
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
[(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate
CID 141087746
methyl hydrogen sulfate;N-[2-(2-octadecyl-4,5-dihydroimidazol-1-yl)propan-2-yl]octadecanamide
CID 175363733
N-(4-hydroxyhenicos-14-en-3-yl)tetradecanamide
CID 76712413
N-(4,5-dihydro-1H-imidazol-2-yl)octadecanamide
CID 18996483
(9Z,28Z)-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate
CID 175023291
(E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide
CID 10121222
methyl hydrogen sulfate;(Z)-2-[[(Z)-1-oxoicos-11-en-2-yl]amino]icos-11-enal
CID 173323272
methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate
CID 169210967
N-(1-hydroxypropan-2-yl)tetracos-15-enamide
CID 173265118
(Z)-N-[(2R)-1-hydroxypropan-2-yl]docos-13-enamide
CID 53318751

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(Z)-3-(4,5-dihydro-1H-imidazole-2-carbonyl)-3-methylnonadec-10-en-2-yl]octadec-9-enamide;methyl hydrogen sulfate?
The IUPAC name of (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) is (Z)-N-[(Z)-3-(4,5-dihydro-1H-imidazole-2-carbonyl)-3-methylnonadec-10-en-2-yl]octadec-9-enamide;methyl hydrogen sulfate.
What is the SMILES notation for (Z)-N-[(Z)-3-(4,5-dihydro-1H-imidazole-2-carbonyl)-3-methylnonadec-10-en-2-yl]octadec-9-enamide;methyl hydrogen sulfate?
The canonical SMILES for (Z)-N-[(Z)-3-(4,5-dihydro-1H-imidazole-2-carbonyl)-3-methylnonadec-10-en-2-yl]octadec-9-enamide;methyl hydrogen sulfate is CCCCCCCC/C=C\CCCCCCCC(=O)NC(C)C(C)(CCCCCC/C=C\CCCCCCCC)C(=O)C1=NCCN1.COS(=O)(=O)O.
What is the InChIKey of (Z)-N-[(Z)-3-(4,5-dihydro-1H-imidazole-2-carbonyl)-3-methylnonadec-10-en-2-yl]octadec-9-enamide;methyl hydrogen sulfate?
The InChIKey is INQMCZKGXRMVQN-OAUJJJRNSA-N. The full InChI is InChI=1S/C42H77N3O2.CH4O4S/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(46)45-38(3)42(4,40(47)41-43-36-37-44-41)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h19-21,23,38H,5-18,22,24-37H2,1-4H3,(H,43,44)(H,45,46);1H3,(H,2,3,4)/b21-19-,23-20-;.
What are the key properties of (Z)-N-[(Z)-3-(4,5-dihydro-1H-imidazole-2-carbonyl)-3-methylnonadec-10-en-2-yl]octadec-9-enamide;methyl hydrogen sulfate?
(Z)-N-[(Z)-3-(4,5-dihydro-1H-imidazole-2-carbonyl)-3-methylnonadec-10-en-2-yl]octadec-9-enamide;methyl hydrogen sulfate has a molecular weight of 768.20 g/mol, XLogP of 11.19, 34 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(Z)-3-(4,5-dihydro-1H-imidazole-2-carbonyl)-3-methylnonadec-10-en-2-yl]octadec-9-enamide;methyl hydrogen sulfate is sourced from PubChem (CID 175053997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).