but-1-en-2-yl-(3,4-dihydropyridin-4-yl)-methylideneazanium

C10H15N2+ — CID 163886152

IUPACbut-1-en-2-yl-(3,4-dihydropyridin-4-yl)-methylideneazanium
SMILESC=C(CC)[N+](=C)C1C=CN=CC1
InChIInChI=1S/C10H15N2/c1-4-9(2)12(3)10-5-7-11-8-6-10/h5,7-8,10H,2-4,6H2,1H3/q+1
InChIKeyPXLZSHHUJIXWKJ-UHFFFAOYSA-N
MW163.24 g/mol
LogP1.98
Rot. Bonds3

About but-1-en-2-yl-(3,4-dihydropyridin-4-yl)-methylideneazanium

but-1-en-2-yl-(3,4-dihydropyridin-4-yl)-methylideneazanium (PubChem CID 163886152) has the molecular formula C10H15N2+ and a molecular weight of 163.24 g/mol. Its IUPAC name is but-1-en-2-yl-(3,4-dihydropyridin-4-yl)-methylideneazanium.

Molecular Properties

Compound Namebut-1-en-2-yl-(3,4-dihydropyridin-4-yl)-methylideneazanium
PubChem CID163886152
Molecular FormulaC10H15N2+
Molecular Weight163.24 g/mol
Exact Mass163.12
IUPAC Namebut-1-en-2-yl-(3,4-dihydropyridin-4-yl)-methylideneazanium
SMILESC=C(CC)[N+](=C)C1C=CN=CC1
InChIInChI=1S/C10H15N2/c1-4-9(2)12(3)10-5-7-11-8-6-10/h5,7-8,10H,2-4,6H2,1H3/q+1
InChIKeyPXLZSHHUJIXWKJ-UHFFFAOYSA-N
XLogP1.98
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
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 but-1-en-2-yl-(3,4-dihydropyridin-4-yl)-methylideneazanium?
The IUPAC name of but-1-en-2-yl-(3,4-dihydropyridin-4-yl)-methylideneazanium (CID 163886152) is but-1-en-2-yl-(3,4-dihydropyridin-4-yl)-methylideneazanium.
What is the SMILES notation for but-1-en-2-yl-(3,4-dihydropyridin-4-yl)-methylideneazanium?
The canonical SMILES for but-1-en-2-yl-(3,4-dihydropyridin-4-yl)-methylideneazanium is C=C(CC)[N+](=C)C1C=CN=CC1.
What is the InChIKey of but-1-en-2-yl-(3,4-dihydropyridin-4-yl)-methylideneazanium?
The InChIKey is PXLZSHHUJIXWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N2/c1-4-9(2)12(3)10-5-7-11-8-6-10/h5,7-8,10H,2-4,6H2,1H3/q+1.
What are the key properties of but-1-en-2-yl-(3,4-dihydropyridin-4-yl)-methylideneazanium?
but-1-en-2-yl-(3,4-dihydropyridin-4-yl)-methylideneazanium has a molecular weight of 163.24 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-en-2-yl-(3,4-dihydropyridin-4-yl)-methylideneazanium is sourced from PubChem (CID 163886152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).