5-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-imidazole;N-methyl-N-methylsulfanylperoxymethanamine

C14H25N3O2S — CID 91297795

IUPAC5-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-imidazole;N-methyl-N-methylsulfanylperoxymethanamine
SMILESCC1=CCC(Cc2cnc[nH]2)CC1.CSOON(C)C
InChIInChI=1S/C11H16N2.C3H9NO2S/c1-9-2-4-10(5-3-9)6-11-7-12-8-13-11;1-4(2)5-6-7-3/h2,7-8,10H,3-6H2,1H3,(H,12,13);1-3H3
InChIKeyOCCXLVDTQOUXTA-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.39
Rot. Bonds5

About 5-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-imidazole;N-methyl-N-methylsulfanylperoxymethanamine

5-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-imidazole;N-methyl-N-methylsulfanylperoxymethanamine (PubChem CID 91297795) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 5-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-imidazole;N-methyl-N-methylsulfanylperoxymethanamine.

Molecular Properties

Compound Name5-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-imidazole;N-methyl-N-methylsulfanylperoxymethanamine
PubChem CID91297795
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name5-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-imidazole;N-methyl-N-methylsulfanylperoxymethanamine
SMILESCC1=CCC(Cc2cnc[nH]2)CC1.CSOON(C)C
InChIInChI=1S/C11H16N2.C3H9NO2S/c1-9-2-4-10(5-3-9)6-11-7-12-8-13-11;1-4(2)5-6-7-3/h2,7-8,10H,3-6H2,1H3,(H,12,13);1-3H3
InChIKeyOCCXLVDTQOUXTA-UHFFFAOYSA-N
XLogP3.39
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-imidazole
CID 20711765
7-(1H-imidazol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydroquinoline
CID 58975260
5-[(3-ethylcyclohex-3-en-1-yl)methyl]-1H-imidazole
CID 118055412
4-(1H-imidazol-5-ylmethyl)piperidine
CID 3035842
1-methyl-4-[(4-methylcyclohex-3-en-1-yl)methyl]cyclohexene
CID 23031272
5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole
CID 59976346
1-ethyl-4-(1H-imidazol-5-ylmethyl)piperidine
CID 11164099
5-[(6-methyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl)methyl]-1H-imidazole
CID 143711060
5-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)-1H-imidazole;hydrochloride
CID 162333788
5-methyl-2-[4-[(4-methylcyclohex-3-en-1-yl)methyl]phenyl]pyrimidine
CID 22085537
4-(1H-imidazol-5-ylmethyl)-1-propan-2-ylpiperidine;dihydrobromide
CID 11210868
(3R)-3-(1H-imidazol-5-ylmethyl)piperidine;dihydrochloride
CID 169426845

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-imidazole;N-methyl-N-methylsulfanylperoxymethanamine?
The IUPAC name of 5-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-imidazole;N-methyl-N-methylsulfanylperoxymethanamine (CID 91297795) is 5-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-imidazole;N-methyl-N-methylsulfanylperoxymethanamine.
What is the SMILES notation for 5-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-imidazole;N-methyl-N-methylsulfanylperoxymethanamine?
The canonical SMILES for 5-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-imidazole;N-methyl-N-methylsulfanylperoxymethanamine is CC1=CCC(Cc2cnc[nH]2)CC1.CSOON(C)C.
What is the InChIKey of 5-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-imidazole;N-methyl-N-methylsulfanylperoxymethanamine?
The InChIKey is OCCXLVDTQOUXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2.C3H9NO2S/c1-9-2-4-10(5-3-9)6-11-7-12-8-13-11;1-4(2)5-6-7-3/h2,7-8,10H,3-6H2,1H3,(H,12,13);1-3H3.
What are the key properties of 5-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-imidazole;N-methyl-N-methylsulfanylperoxymethanamine?
5-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-imidazole;N-methyl-N-methylsulfanylperoxymethanamine has a molecular weight of 299.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-imidazole;N-methyl-N-methylsulfanylperoxymethanamine is sourced from PubChem (CID 91297795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).