[4-[[5-[(4-methoxyphenyl)methyl]-1H-imidazol-4-yl]methyl]phenyl] hydrogen sulfate

C18H18N2O5S — CID 169492106

IUPAC[4-[[5-[(4-methoxyphenyl)methyl]-1H-imidazol-4-yl]methyl]phenyl] hydrogen sulfate
SMILESCOc1ccc(Cc2[nH]cnc2Cc2ccc(OS(=O)(=O)O)cc2)cc1
InChIInChI=1S/C18H18N2O5S/c1-24-15-6-2-13(3-7-15)10-17-18(20-12-19-17)11-14-4-8-16(9-5-14)25-26(21,22)23/h2-9,12H,10-11H2,1H3,(H,19,20)(H,21,22,23)
InChIKeyVGMAJATUYIBHCK-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.78
Rot. Bonds7

About [4-[[5-[(4-methoxyphenyl)methyl]-1H-imidazol-4-yl]methyl]phenyl] hydrogen sulfate

[4-[[5-[(4-methoxyphenyl)methyl]-1H-imidazol-4-yl]methyl]phenyl] hydrogen sulfate (PubChem CID 169492106) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is [4-[[5-[(4-methoxyphenyl)methyl]-1H-imidazol-4-yl]methyl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-[[5-[(4-methoxyphenyl)methyl]-1H-imidazol-4-yl]methyl]phenyl] hydrogen sulfate
PubChem CID169492106
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name[4-[[5-[(4-methoxyphenyl)methyl]-1H-imidazol-4-yl]methyl]phenyl] hydrogen sulfate
SMILESCOc1ccc(Cc2[nH]cnc2Cc2ccc(OS(=O)(=O)O)cc2)cc1
InChIInChI=1S/C18H18N2O5S/c1-24-15-6-2-13(3-7-15)10-17-18(20-12-19-17)11-14-4-8-16(9-5-14)25-26(21,22)23/h2-9,12H,10-11H2,1H3,(H,19,20)(H,21,22,23)
InChIKeyVGMAJATUYIBHCK-UHFFFAOYSA-N
XLogP2.78
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-bis[(4-methoxyphenyl)methyl]-1H-imidazole
CID 154346449
(4-benzylphenyl) hydrogen sulfate
CID 102532776
2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid
CID 96599946
(4-ethylphenyl) hydrogen sulfate;hydrate
CID 141479577
[5-[2-[[4-amino-5-[(4-methoxyphenyl)methyl]pyran-2-ylidene]amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol
CID 160967530
2-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 12951561
5-[(4-methoxyphenoxy)methyl]-1H-imidazole-4-carboxylic acid
CID 115005649
2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]amino]ethanol;sulfuric acid
CID 67830998
3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid
CID 91211734
4-[(4-methoxyphenyl)methyl]-1,3-oxazole-5-carboxylic acid
CID 96598289
4-[2-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid
CID 90748064
(4-methoxyphenyl) hydroxymethanesulfonate
CID 140999217

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[(4-methoxyphenyl)methyl]-1H-imidazol-4-yl]methyl]phenyl] hydrogen sulfate?
The IUPAC name of [4-[[5-[(4-methoxyphenyl)methyl]-1H-imidazol-4-yl]methyl]phenyl] hydrogen sulfate (CID 169492106) is [4-[[5-[(4-methoxyphenyl)methyl]-1H-imidazol-4-yl]methyl]phenyl] hydrogen sulfate.
What is the SMILES notation for [4-[[5-[(4-methoxyphenyl)methyl]-1H-imidazol-4-yl]methyl]phenyl] hydrogen sulfate?
The canonical SMILES for [4-[[5-[(4-methoxyphenyl)methyl]-1H-imidazol-4-yl]methyl]phenyl] hydrogen sulfate is COc1ccc(Cc2[nH]cnc2Cc2ccc(OS(=O)(=O)O)cc2)cc1.
What is the InChIKey of [4-[[5-[(4-methoxyphenyl)methyl]-1H-imidazol-4-yl]methyl]phenyl] hydrogen sulfate?
The InChIKey is VGMAJATUYIBHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-24-15-6-2-13(3-7-15)10-17-18(20-12-19-17)11-14-4-8-16(9-5-14)25-26(21,22)23/h2-9,12H,10-11H2,1H3,(H,19,20)(H,21,22,23).
What are the key properties of [4-[[5-[(4-methoxyphenyl)methyl]-1H-imidazol-4-yl]methyl]phenyl] hydrogen sulfate?
[4-[[5-[(4-methoxyphenyl)methyl]-1H-imidazol-4-yl]methyl]phenyl] hydrogen sulfate has a molecular weight of 374.42 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[(4-methoxyphenyl)methyl]-1H-imidazol-4-yl]methyl]phenyl] hydrogen sulfate is sourced from PubChem (CID 169492106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).