methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium

C11H17N2+ — CID 123143010

IUPACmethyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium
SMILESC=C(C)/[N+](C)=C/C1=C(C)CNC=C1
InChIInChI=1S/C11H17N2/c1-9(2)13(4)8-11-5-6-12-7-10(11)3/h5-6,8,12H,1,7H2,2-4H3/q+1/b13-8+
InChIKeyCNKPVXPJDWFDHD-MDWZMJQESA-N
MW177.27 g/mol
LogP1.67
Rot. Bonds2

About methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium

methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium (PubChem CID 123143010) has the molecular formula C11H17N2+ and a molecular weight of 177.27 g/mol. Its IUPAC name is methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium.

Molecular Properties

Compound Namemethyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium
PubChem CID123143010
Molecular FormulaC11H17N2+
Molecular Weight177.27 g/mol
Exact Mass177.14
IUPAC Namemethyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium
SMILESC=C(C)/[N+](C)=C/C1=C(C)CNC=C1
InChIInChI=1S/C11H17N2/c1-9(2)13(4)8-11-5-6-12-7-10(11)3/h5-6,8,12H,1,7H2,2-4H3/q+1/b13-8+
InChIKeyCNKPVXPJDWFDHD-MDWZMJQESA-N
XLogP1.67
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium?
The IUPAC name of methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium (CID 123143010) is methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium.
What is the SMILES notation for methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium?
The canonical SMILES for methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium is C=C(C)/[N+](C)=C/C1=C(C)CNC=C1.
What is the InChIKey of methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium?
The InChIKey is CNKPVXPJDWFDHD-MDWZMJQESA-N. The full InChI is InChI=1S/C11H17N2/c1-9(2)13(4)8-11-5-6-12-7-10(11)3/h5-6,8,12H,1,7H2,2-4H3/q+1/b13-8+.
What are the key properties of methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium?
methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium has a molecular weight of 177.27 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(3-methyl-1,2-dihydropyridin-4-yl)methylidene]-prop-1-en-2-ylazanium is sourced from PubChem (CID 123143010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).