1-(3,5-dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)piperazin-1-ium

C13H19N2+ — CID 20672907

IUPAC1-(3,5-dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)piperazin-1-ium
SMILESC=C1C(C)=CC(=[N+]2CCNCC2)C=C1C
InChIInChI=1S/C13H19N2/c1-10-8-13(9-11(2)12(10)3)15-6-4-14-5-7-15/h8-9,14H,3-7H2,1-2H3/q+1
InChIKeyGTVKGBZUOOIHQK-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.51
Rot. Bonds

About 1-(3,5-dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)piperazin-1-ium

1-(3,5-dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)piperazin-1-ium (PubChem CID 20672907) has the molecular formula C13H19N2+ and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-(3,5-dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)piperazin-1-ium.

Molecular Properties

Compound Name1-(3,5-dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)piperazin-1-ium
PubChem CID20672907
Molecular FormulaC13H19N2+
Molecular Weight203.31 g/mol
Exact Mass203.15
IUPAC Name1-(3,5-dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)piperazin-1-ium
SMILESC=C1C(C)=CC(=[N+]2CCNCC2)C=C1C
InChIInChI=1S/C13H19N2/c1-10-8-13(9-11(2)12(10)3)15-6-4-14-5-7-15/h8-9,14H,3-7H2,1-2H3/q+1
InChIKeyGTVKGBZUOOIHQK-UHFFFAOYSA-N
XLogP1.51
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 172654060
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CID 142367512
1-Methylcyclohexa-1,3-diene;1-methylpiperazine
CID 143193862
3-methyl-1-piperazin-1-yl-5aH-2-benzazepine
CID 143282700
1-N,2-N-dimethyl-4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine;ethane
CID 145023390
4-(1-Piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine
CID 147369363
(6E)-6-(piperazin-1-ylmethylidene)cyclohexa-2,4-dien-1-imine
CID 155298084
(Z,3E)-N-[(E)-but-1-enyl]-4-ethyl-3-(1-piperazin-1-ylethylidene)hex-4-en-2-imine
CID 168184782
1-Ethenylcyclohexa-1,3-diene;1-ethyl-1-methylpiperazin-1-ium
CID 169207766
(Z,3E)-N-ethenyl-4-ethyl-3-(1-piperazin-1-ylethylidene)hex-4-en-2-imine
CID 169680184
lithium;2,5-dimethyl-3H-pyridin-3-ide;N-ethylethanamine
CID 176707625
1-[3-(3-methyl-2H-pyrrol-5-yl)propyl]piperazine
CID 142367513

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)piperazin-1-ium?
The IUPAC name of 1-(3,5-dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)piperazin-1-ium (CID 20672907) is 1-(3,5-dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)piperazin-1-ium.
What is the SMILES notation for 1-(3,5-dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)piperazin-1-ium?
The canonical SMILES for 1-(3,5-dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)piperazin-1-ium is C=C1C(C)=CC(=[N+]2CCNCC2)C=C1C.
What is the InChIKey of 1-(3,5-dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)piperazin-1-ium?
The InChIKey is GTVKGBZUOOIHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2/c1-10-8-13(9-11(2)12(10)3)15-6-4-14-5-7-15/h8-9,14H,3-7H2,1-2H3/q+1.
What are the key properties of 1-(3,5-dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)piperazin-1-ium?
1-(3,5-dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)piperazin-1-ium has a molecular weight of 203.31 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)piperazin-1-ium is sourced from PubChem (CID 20672907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).