N-ethenyl-3-(1-methylidenepiperidin-1-ium-4-yl)but-3-en-2-imine

C12H19N2+ — CID 123789135

IUPACN-ethenyl-3-(1-methylidenepiperidin-1-ium-4-yl)but-3-en-2-imine
SMILESC=C/N=C(\C)C(=C)C1CC[N+](=C)CC1
InChIInChI=1S/C12H19N2/c1-5-13-11(3)10(2)12-6-8-14(4)9-7-12/h5,12H,1-2,4,6-9H2,3H3/q+1/b13-11+
InChIKeyKFRXGXQXGXINKM-ACCUITESSA-N
MW191.30 g/mol
LogP2.27
Rot. Bonds3

About N-ethenyl-3-(1-methylidenepiperidin-1-ium-4-yl)but-3-en-2-imine

N-ethenyl-3-(1-methylidenepiperidin-1-ium-4-yl)but-3-en-2-imine (PubChem CID 123789135) has the molecular formula C12H19N2+ and a molecular weight of 191.30 g/mol. Its IUPAC name is N-ethenyl-3-(1-methylidenepiperidin-1-ium-4-yl)but-3-en-2-imine.

Molecular Properties

Compound NameN-ethenyl-3-(1-methylidenepiperidin-1-ium-4-yl)but-3-en-2-imine
PubChem CID123789135
Molecular FormulaC12H19N2+
Molecular Weight191.30 g/mol
Exact Mass191.15
IUPAC NameN-ethenyl-3-(1-methylidenepiperidin-1-ium-4-yl)but-3-en-2-imine
SMILESC=C/N=C(\C)C(=C)C1CC[N+](=C)CC1
InChIInChI=1S/C12H19N2/c1-5-13-11(3)10(2)12-6-8-14(4)9-7-12/h5,12H,1-2,4,6-9H2,3H3/q+1/b13-11+
InChIKeyKFRXGXQXGXINKM-ACCUITESSA-N
XLogP2.27
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 52.27
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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Related Compounds

1-methyl-4-(3H-pyrrol-2-yl)piperidine
CID 58108227
4-(2-methylpropyl)-1-(3H-pyrrol-2-ylmethyl)piperidine
CID 59176366
N-ethenyl-2-(1-methylpiperidin-4-yl)prop-2-en-1-imine
CID 123879121
3,4-dimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydroazepin-5-imine
CID 123995864
N-[(E)-2-bromoprop-1-enyl]-1-(1-methylpiperidin-3-yl)prop-2-en-1-imine
CID 143003989
ethane;N-[(1Z)-3-(1-ethylpiperidin-3-yl)buta-1,3-dienyl]methanimine
CID 144778371
4-[3-(4-Butylpiperidin-1-yl)propyl]-3,4-dihydropyridine
CID 151401255
(Z)-2-[1-(1-methylpiperidin-4-yl)prop-2-enylideneamino]prop-1-en-1-amine
CID 156048292
(4E)-N-ethyl-N,3-dimethyl-4-[(propan-2-ylideneamino)methylidene]hexan-1-amine
CID 163511107
5-Methyl-2-(1-methylpiperidin-4-yl)-3,4-dihydropyridine
CID 163518118
4-methyl-1-[1-(3H-pyrrol-2-yl)ethenyl]piperidine
CID 170203953
N-ethenyl-1-(1-methylpiperidin-3-yl)prop-2-en-1-imine
CID 172350879

Frequently Asked Questions

What is the IUPAC name of N-ethenyl-3-(1-methylidenepiperidin-1-ium-4-yl)but-3-en-2-imine?
The IUPAC name of N-ethenyl-3-(1-methylidenepiperidin-1-ium-4-yl)but-3-en-2-imine (CID 123789135) is N-ethenyl-3-(1-methylidenepiperidin-1-ium-4-yl)but-3-en-2-imine.
What is the SMILES notation for N-ethenyl-3-(1-methylidenepiperidin-1-ium-4-yl)but-3-en-2-imine?
The canonical SMILES for N-ethenyl-3-(1-methylidenepiperidin-1-ium-4-yl)but-3-en-2-imine is C=C/N=C(\C)C(=C)C1CC[N+](=C)CC1.
What is the InChIKey of N-ethenyl-3-(1-methylidenepiperidin-1-ium-4-yl)but-3-en-2-imine?
The InChIKey is KFRXGXQXGXINKM-ACCUITESSA-N. The full InChI is InChI=1S/C12H19N2/c1-5-13-11(3)10(2)12-6-8-14(4)9-7-12/h5,12H,1-2,4,6-9H2,3H3/q+1/b13-11+.
What are the key properties of N-ethenyl-3-(1-methylidenepiperidin-1-ium-4-yl)but-3-en-2-imine?
N-ethenyl-3-(1-methylidenepiperidin-1-ium-4-yl)but-3-en-2-imine has a molecular weight of 191.30 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-3-(1-methylidenepiperidin-1-ium-4-yl)but-3-en-2-imine is sourced from PubChem (CID 123789135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).