1-methyl-2-(nitrosomethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium

C17H22N3O2+ — CID 54131992

IUPAC1-methyl-2-(nitrosomethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium
SMILESC[n+]1ccn(COCC2CCCc3ccccc32)c1CN=O
InChIInChI=1S/C17H22N3O2/c1-19-9-10-20(17(19)11-18-21)13-22-12-15-7-4-6-14-5-2-3-8-16(14)15/h2-3,5,8-10,15H,4,6-7,11-13H2,1H3/q+1
InChIKeyNVAAQFULNGKHHE-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.67
Rot. Bonds6

About 1-methyl-2-(nitrosomethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium

1-methyl-2-(nitrosomethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium (PubChem CID 54131992) has the molecular formula C17H22N3O2+ and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-methyl-2-(nitrosomethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-(nitrosomethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium
PubChem CID54131992
Molecular FormulaC17H22N3O2+
Molecular Weight300.38 g/mol
Exact Mass300.17
IUPAC Name1-methyl-2-(nitrosomethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium
SMILESC[n+]1ccn(COCC2CCCc3ccccc32)c1CN=O
InChIInChI=1S/C17H22N3O2/c1-19-9-10-20(17(19)11-18-21)13-22-12-15-7-4-6-14-5-2-3-8-16(14)15/h2-3,5,8-10,15H,4,6-7,11-13H2,1H3/q+1
InChIKeyNVAAQFULNGKHHE-UHFFFAOYSA-N
XLogP2.67
TPSA47.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(nitrosomethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium?
The IUPAC name of 1-methyl-2-(nitrosomethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium (CID 54131992) is 1-methyl-2-(nitrosomethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium.
What is the SMILES notation for 1-methyl-2-(nitrosomethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium?
The canonical SMILES for 1-methyl-2-(nitrosomethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium is C[n+]1ccn(COCC2CCCc3ccccc32)c1CN=O.
What is the InChIKey of 1-methyl-2-(nitrosomethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium?
The InChIKey is NVAAQFULNGKHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N3O2/c1-19-9-10-20(17(19)11-18-21)13-22-12-15-7-4-6-14-5-2-3-8-16(14)15/h2-3,5,8-10,15H,4,6-7,11-13H2,1H3/q+1.
What are the key properties of 1-methyl-2-(nitrosomethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium?
1-methyl-2-(nitrosomethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium has a molecular weight of 300.38 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(nitrosomethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium is sourced from PubChem (CID 54131992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).