1-methyl-3-(3-methylpent-4-yn-2-yloxymethyl)-2-(nitrosomethyl)imidazol-1-ium

C12H18N3O2+ — CID 54196014

IUPAC1-methyl-3-(3-methylpent-4-yn-2-yloxymethyl)-2-(nitrosomethyl)imidazol-1-ium
SMILESC#CC(C)C(C)OCn1cc[n+](C)c1CN=O
InChIInChI=1S/C12H18N3O2/c1-5-10(2)11(3)17-9-15-7-6-14(4)12(15)8-13-16/h1,6-7,10-11H,8-9H2,2-4H3/q+1
InChIKeyPLVRKMVLOVCDJM-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.21
Rot. Bonds6

About 1-methyl-3-(3-methylpent-4-yn-2-yloxymethyl)-2-(nitrosomethyl)imidazol-1-ium

1-methyl-3-(3-methylpent-4-yn-2-yloxymethyl)-2-(nitrosomethyl)imidazol-1-ium (PubChem CID 54196014) has the molecular formula C12H18N3O2+ and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-methyl-3-(3-methylpent-4-yn-2-yloxymethyl)-2-(nitrosomethyl)imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-(3-methylpent-4-yn-2-yloxymethyl)-2-(nitrosomethyl)imidazol-1-ium
PubChem CID54196014
Molecular FormulaC12H18N3O2+
Molecular Weight236.29 g/mol
Exact Mass236.14
IUPAC Name1-methyl-3-(3-methylpent-4-yn-2-yloxymethyl)-2-(nitrosomethyl)imidazol-1-ium
SMILESC#CC(C)C(C)OCn1cc[n+](C)c1CN=O
InChIInChI=1S/C12H18N3O2/c1-5-10(2)11(3)17-9-15-7-6-14(4)12(15)8-13-16/h1,6-7,10-11H,8-9H2,2-4H3/q+1
InChIKeyPLVRKMVLOVCDJM-UHFFFAOYSA-N
XLogP1.21
TPSA47.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methylpent-4-yn-2-yloxymethyl)-2-(nitrosomethyl)imidazol-1-ium?
The IUPAC name of 1-methyl-3-(3-methylpent-4-yn-2-yloxymethyl)-2-(nitrosomethyl)imidazol-1-ium (CID 54196014) is 1-methyl-3-(3-methylpent-4-yn-2-yloxymethyl)-2-(nitrosomethyl)imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-(3-methylpent-4-yn-2-yloxymethyl)-2-(nitrosomethyl)imidazol-1-ium?
The canonical SMILES for 1-methyl-3-(3-methylpent-4-yn-2-yloxymethyl)-2-(nitrosomethyl)imidazol-1-ium is C#CC(C)C(C)OCn1cc[n+](C)c1CN=O.
What is the InChIKey of 1-methyl-3-(3-methylpent-4-yn-2-yloxymethyl)-2-(nitrosomethyl)imidazol-1-ium?
The InChIKey is PLVRKMVLOVCDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N3O2/c1-5-10(2)11(3)17-9-15-7-6-14(4)12(15)8-13-16/h1,6-7,10-11H,8-9H2,2-4H3/q+1.
What are the key properties of 1-methyl-3-(3-methylpent-4-yn-2-yloxymethyl)-2-(nitrosomethyl)imidazol-1-ium?
1-methyl-3-(3-methylpent-4-yn-2-yloxymethyl)-2-(nitrosomethyl)imidazol-1-ium has a molecular weight of 236.29 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methylpent-4-yn-2-yloxymethyl)-2-(nitrosomethyl)imidazol-1-ium is sourced from PubChem (CID 54196014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).