[2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate

C18H24N2O5S — CID 20507872

IUPAC[2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCc1ccc(CCC2(Cn3ccnc3)OCC(COS(C)(=O)=O)O2)cc1
InChIInChI=1S/C18H24N2O5S/c1-15-3-5-16(6-4-15)7-8-18(13-20-10-9-19-14-20)23-11-17(25-18)12-24-26(2,21)22/h3-6,9-10,14,17H,7-8,11-13H2,1-2H3
InChIKeyJVFVPGNATTZBSS-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.91
Rot. Bonds8

About [2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate

[2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate (PubChem CID 20507872) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is [2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate
PubChem CID20507872
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name[2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCc1ccc(CCC2(Cn3ccnc3)OCC(COS(C)(=O)=O)O2)cc1
InChIInChI=1S/C18H24N2O5S/c1-15-3-5-16(6-4-15)7-8-18(13-20-10-9-19-14-20)23-11-17(25-18)12-24-26(2,21)22/h3-6,9-10,14,17H,7-8,11-13H2,1-2H3
InChIKeyJVFVPGNATTZBSS-UHFFFAOYSA-N
XLogP1.91
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate?
The IUPAC name of [2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate (CID 20507872) is [2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate?
The canonical SMILES for [2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate is Cc1ccc(CCC2(Cn3ccnc3)OCC(COS(C)(=O)=O)O2)cc1.
What is the InChIKey of [2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate?
The InChIKey is JVFVPGNATTZBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-15-3-5-16(6-4-15)7-8-18(13-20-10-9-19-14-20)23-11-17(25-18)12-24-26(2,21)22/h3-6,9-10,14,17H,7-8,11-13H2,1-2H3.
What are the key properties of [2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate?
[2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate has a molecular weight of 380.47 g/mol, XLogP of 1.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 20507872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).