3,5-diethyl-4-[(1-methylimidazolidin-3-ium-2-ylidene)amino]cyclohexa-1,5-dien-1-amine

C14H25N4+ — CID 163940882

IUPAC3,5-diethyl-4-[(1-methylimidazolidin-3-ium-2-ylidene)amino]cyclohexa-1,5-dien-1-amine
SMILESCCC1=CC(N)=CC(CC)C1/N=C1\[NH2+]CCN1C
InChIInChI=1S/C14H24N4/c1-4-10-8-12(15)9-11(5-2)13(10)17-14-16-6-7-18(14)3/h8-10,13H,4-7,15H2,1-3H3,(H,16,17)/p+1
InChIKeyRQWBLIQFENBXKR-UHFFFAOYSA-O
MW249.38 g/mol
LogP0.44
Rot. Bonds3

About 3,5-diethyl-4-[(1-methylimidazolidin-3-ium-2-ylidene)amino]cyclohexa-1,5-dien-1-amine

3,5-diethyl-4-[(1-methylimidazolidin-3-ium-2-ylidene)amino]cyclohexa-1,5-dien-1-amine (PubChem CID 163940882) has the molecular formula C14H25N4+ and a molecular weight of 249.38 g/mol. Its IUPAC name is 3,5-diethyl-4-[(1-methylimidazolidin-3-ium-2-ylidene)amino]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3,5-diethyl-4-[(1-methylimidazolidin-3-ium-2-ylidene)amino]cyclohexa-1,5-dien-1-amine
PubChem CID163940882
Molecular FormulaC14H25N4+
Molecular Weight249.38 g/mol
Exact Mass249.21
IUPAC Name3,5-diethyl-4-[(1-methylimidazolidin-3-ium-2-ylidene)amino]cyclohexa-1,5-dien-1-amine
SMILESCCC1=CC(N)=CC(CC)C1/N=C1\[NH2+]CCN1C
InChIInChI=1S/C14H24N4/c1-4-10-8-12(15)9-11(5-2)13(10)17-14-16-6-7-18(14)3/h8-10,13H,4-7,15H2,1-3H3,(H,16,17)/p+1
InChIKeyRQWBLIQFENBXKR-UHFFFAOYSA-O
XLogP0.44
TPSA58.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-diethyl-4-N-(1-methyl-4,5-dihydroimidazol-2-yl)cyclohexa-1,5-diene-1,4-diamine
CID 163940883

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-4-[(1-methylimidazolidin-3-ium-2-ylidene)amino]cyclohexa-1,5-dien-1-amine?
The IUPAC name of 3,5-diethyl-4-[(1-methylimidazolidin-3-ium-2-ylidene)amino]cyclohexa-1,5-dien-1-amine (CID 163940882) is 3,5-diethyl-4-[(1-methylimidazolidin-3-ium-2-ylidene)amino]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3,5-diethyl-4-[(1-methylimidazolidin-3-ium-2-ylidene)amino]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3,5-diethyl-4-[(1-methylimidazolidin-3-ium-2-ylidene)amino]cyclohexa-1,5-dien-1-amine is CCC1=CC(N)=CC(CC)C1/N=C1\[NH2+]CCN1C.
What is the InChIKey of 3,5-diethyl-4-[(1-methylimidazolidin-3-ium-2-ylidene)amino]cyclohexa-1,5-dien-1-amine?
The InChIKey is RQWBLIQFENBXKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H24N4/c1-4-10-8-12(15)9-11(5-2)13(10)17-14-16-6-7-18(14)3/h8-10,13H,4-7,15H2,1-3H3,(H,16,17)/p+1.
What are the key properties of 3,5-diethyl-4-[(1-methylimidazolidin-3-ium-2-ylidene)amino]cyclohexa-1,5-dien-1-amine?
3,5-diethyl-4-[(1-methylimidazolidin-3-ium-2-ylidene)amino]cyclohexa-1,5-dien-1-amine has a molecular weight of 249.38 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-4-[(1-methylimidazolidin-3-ium-2-ylidene)amino]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 163940882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).