[1-benzyl-4-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-2-yl]sulfamic acid

C28H47N3O3S — CID 175352808

IUPAC[1-benzyl-4-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-2-yl]sulfamic acid
SMILESCCCCCCCC/C=C\CCCCCCCCC1CN(Cc2ccccc2)C(NS(=O)(=O)O)=N1
InChIInChI=1S/C28H47N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25-31(24-26-21-18-17-19-22-26)28(29-27)30-35(32,33)34/h9-10,17-19,21-22,27H,2-8,11-16,20,23-25H2,1H3,(H,29,30)(H,32,33,34)/b10-9-
InChIKeyWHCDSQJYTZDTPR-KTKRTIGZSA-N
MW505.77 g/mol
LogP7.05
Rot. Bonds19

About [1-benzyl-4-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-2-yl]sulfamic acid

[1-benzyl-4-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-2-yl]sulfamic acid (PubChem CID 175352808) has the molecular formula C28H47N3O3S and a molecular weight of 505.77 g/mol. Its IUPAC name is [1-benzyl-4-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-2-yl]sulfamic acid.

Molecular Properties

Compound Name[1-benzyl-4-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-2-yl]sulfamic acid
PubChem CID175352808
Molecular FormulaC28H47N3O3S
Molecular Weight505.77 g/mol
Exact Mass505.33
IUPAC Name[1-benzyl-4-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-2-yl]sulfamic acid
SMILESCCCCCCCC/C=C\CCCCCCCCC1CN(Cc2ccccc2)C(NS(=O)(=O)O)=N1
InChIInChI=1S/C28H47N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25-31(24-26-21-18-17-19-22-26)28(29-27)30-35(32,33)34/h9-10,17-19,21-22,27H,2-8,11-16,20,23-25H2,1H3,(H,29,30)(H,32,33,34)/b10-9-
InChIKeyWHCDSQJYTZDTPR-KTKRTIGZSA-N
XLogP7.05
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.77
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-ethylaniline;2-sulfooctadec-9-enoic acid
CID 158041250
1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123163357
(3R)-1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123349968
N-(1-benzyl-4-methyl-4,5-dihydroimidazol-2-yl)-4-methylbenzenesulfonamide
CID 138974549
dodec-4-enylbenzene
CID 54018856
nonadec-10-enylbenzene
CID 54264053
[(Z)-heptadec-10-enyl]benzene
CID 175397737
heptadec-4-enylbenzene
CID 173163087
(Z)-1-[2-benzyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-4-yl]octadec-9-en-1-one;hydrochloride
CID 141119505
3-(2-phenylacetyl)-2-undec-3-enyl-1,3-oxazolidin-5-one
CID 177182645
1-[11-(benzenesulfonamido)undec-5-enyl]-3-pentylurea
CID 77140945
[(E)-oct-2-enyl]benzene
CID 13383320

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-4-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-2-yl]sulfamic acid?
The IUPAC name of [1-benzyl-4-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-2-yl]sulfamic acid (CID 175352808) is [1-benzyl-4-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-2-yl]sulfamic acid.
What is the SMILES notation for [1-benzyl-4-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-2-yl]sulfamic acid?
The canonical SMILES for [1-benzyl-4-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-2-yl]sulfamic acid is CCCCCCCC/C=C\CCCCCCCCC1CN(Cc2ccccc2)C(NS(=O)(=O)O)=N1.
What is the InChIKey of [1-benzyl-4-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-2-yl]sulfamic acid?
The InChIKey is WHCDSQJYTZDTPR-KTKRTIGZSA-N. The full InChI is InChI=1S/C28H47N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25-31(24-26-21-18-17-19-22-26)28(29-27)30-35(32,33)34/h9-10,17-19,21-22,27H,2-8,11-16,20,23-25H2,1H3,(H,29,30)(H,32,33,34)/b10-9-.
What are the key properties of [1-benzyl-4-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-2-yl]sulfamic acid?
[1-benzyl-4-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-2-yl]sulfamic acid has a molecular weight of 505.77 g/mol, XLogP of 7.05, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-4-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-2-yl]sulfamic acid is sourced from PubChem (CID 175352808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).