N-[(Z)-1-(4,4-dimethylpiperazin-4-ium-1-yl)but-2-enylidene]methanimidamide

C11H21N4+ — CID 156866754

IUPACN-[(Z)-1-(4,4-dimethylpiperazin-4-ium-1-yl)but-2-enylidene]methanimidamide
SMILES[H]/N=C/N=C(/C=C\C)N1CC[N+](C)(C)CC1
InChIInChI=1S/C11H21N4/c1-4-5-11(13-10-12)14-6-8-15(2,3)9-7-14/h4-5,10,12H,6-9H2,1-3H3/q+1/b5-4-,12-10+,13-11-
InChIKeyHVDRIOSFKQAXKO-QQOZQRDASA-N
MW209.32 g/mol
LogP0.96
Rot. Bonds2

About N-[(Z)-1-(4,4-dimethylpiperazin-4-ium-1-yl)but-2-enylidene]methanimidamide

N-[(Z)-1-(4,4-dimethylpiperazin-4-ium-1-yl)but-2-enylidene]methanimidamide (PubChem CID 156866754) has the molecular formula C11H21N4+ and a molecular weight of 209.32 g/mol. Its IUPAC name is N-[(Z)-1-(4,4-dimethylpiperazin-4-ium-1-yl)but-2-enylidene]methanimidamide.

Molecular Properties

Compound NameN-[(Z)-1-(4,4-dimethylpiperazin-4-ium-1-yl)but-2-enylidene]methanimidamide
PubChem CID156866754
Molecular FormulaC11H21N4+
Molecular Weight209.32 g/mol
Exact Mass209.18
IUPAC NameN-[(Z)-1-(4,4-dimethylpiperazin-4-ium-1-yl)but-2-enylidene]methanimidamide
SMILES[H]/N=C/N=C(/C=C\C)N1CC[N+](C)(C)CC1
InChIInChI=1S/C11H21N4/c1-4-5-11(13-10-12)14-6-8-15(2,3)9-7-14/h4-5,10,12H,6-9H2,1-3H3/q+1/b5-4-,12-10+,13-11-
InChIKeyHVDRIOSFKQAXKO-QQOZQRDASA-N
XLogP0.96
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.32
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-ethenylimino-4-(4-methylpiperazin-1-yl)but-2-en-2-amine
CID 89881701
(2E)-N-[1-amino-3-imino-3-(4-methylpiperazin-1-yl)propylidene]-N'-methylhexa-2,4-dienimidamide
CID 123903463
2-(4-methylpiperazin-1-yl)-4H-1,3-diazepine
CID 142128668
N-ethyl-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine
CID 142390625
(Z)-N-methyl-1-piperazin-1-ylbut-2-en-1-imine
CID 153330724
N-[(Z)-1-(4,4-dimethylpiperazin-4-ium-1-yl)but-2-enylidene]methanimidamide;ethane
CID 156866753
(Z)-N'-[1-(4-methylpiperazin-1-yl)ethylidene]prop-2-ene-1,3-diimine
CID 163573336
(Z)-N-methyl-1-(4-methylpiperazin-1-yl)but-2-en-1-imine
CID 166762830
3-amino-N'-[1-amino-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]but-2-enimidamide
CID 173492987
1-[[(Z)-1-(4-methylpiperazin-1-yl)but-2-enylidene]amino]ethenamine
CID 173928560
(E)-4-methylimino-4-(4-methylpiperazin-1-yl)but-2-en-2-amine
CID 144622152
(Z)-N'-methyl-4-piperazin-1-ylbut-2-enimidamide
CID 145241375

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4,4-dimethylpiperazin-4-ium-1-yl)but-2-enylidene]methanimidamide?
The IUPAC name of N-[(Z)-1-(4,4-dimethylpiperazin-4-ium-1-yl)but-2-enylidene]methanimidamide (CID 156866754) is N-[(Z)-1-(4,4-dimethylpiperazin-4-ium-1-yl)but-2-enylidene]methanimidamide.
What is the SMILES notation for N-[(Z)-1-(4,4-dimethylpiperazin-4-ium-1-yl)but-2-enylidene]methanimidamide?
The canonical SMILES for N-[(Z)-1-(4,4-dimethylpiperazin-4-ium-1-yl)but-2-enylidene]methanimidamide is [H]/N=C/N=C(/C=C\C)N1CC[N+](C)(C)CC1.
What is the InChIKey of N-[(Z)-1-(4,4-dimethylpiperazin-4-ium-1-yl)but-2-enylidene]methanimidamide?
The InChIKey is HVDRIOSFKQAXKO-QQOZQRDASA-N. The full InChI is InChI=1S/C11H21N4/c1-4-5-11(13-10-12)14-6-8-15(2,3)9-7-14/h4-5,10,12H,6-9H2,1-3H3/q+1/b5-4-,12-10+,13-11-.
What are the key properties of N-[(Z)-1-(4,4-dimethylpiperazin-4-ium-1-yl)but-2-enylidene]methanimidamide?
N-[(Z)-1-(4,4-dimethylpiperazin-4-ium-1-yl)but-2-enylidene]methanimidamide has a molecular weight of 209.32 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4,4-dimethylpiperazin-4-ium-1-yl)but-2-enylidene]methanimidamide is sourced from PubChem (CID 156866754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).