N-[4-(1H-imidazol-1-ium-4-yl)cyclohexa-1,5-dien-1-yl]-N'-propan-2-ylmethanimidamide

C13H19N4+ — CID 163793391

IUPACN-[4-(1H-imidazol-1-ium-4-yl)cyclohexa-1,5-dien-1-yl]-N'-propan-2-ylmethanimidamide
SMILESCC(C)/N=C/NC1=CCC(C2=C[NH2+]C=N2)C=C1
InChIInChI=1S/C13H18N4/c1-10(2)15-9-16-12-5-3-11(4-6-12)13-7-14-8-17-13/h3,5-11H,4H2,1-2H3,(H,14,17)(H,15,16)/p+1
InChIKeyMYSWJXMHMABULK-UHFFFAOYSA-O
MW231.32 g/mol
LogP0.92
Rot. Bonds4

About N-[4-(1H-imidazol-1-ium-4-yl)cyclohexa-1,5-dien-1-yl]-N'-propan-2-ylmethanimidamide

N-[4-(1H-imidazol-1-ium-4-yl)cyclohexa-1,5-dien-1-yl]-N'-propan-2-ylmethanimidamide (PubChem CID 163793391) has the molecular formula C13H19N4+ and a molecular weight of 231.32 g/mol. Its IUPAC name is N-[4-(1H-imidazol-1-ium-4-yl)cyclohexa-1,5-dien-1-yl]-N'-propan-2-ylmethanimidamide.

Molecular Properties

Compound NameN-[4-(1H-imidazol-1-ium-4-yl)cyclohexa-1,5-dien-1-yl]-N'-propan-2-ylmethanimidamide
PubChem CID163793391
Molecular FormulaC13H19N4+
Molecular Weight231.32 g/mol
Exact Mass231.16
IUPAC NameN-[4-(1H-imidazol-1-ium-4-yl)cyclohexa-1,5-dien-1-yl]-N'-propan-2-ylmethanimidamide
SMILESCC(C)/N=C/NC1=CCC(C2=C[NH2+]C=N2)C=C1
InChIInChI=1S/C13H18N4/c1-10(2)15-9-16-12-5-3-11(4-6-12)13-7-14-8-17-13/h3,5-11H,4H2,1-2H3,(H,14,17)(H,15,16)/p+1
InChIKeyMYSWJXMHMABULK-UHFFFAOYSA-O
XLogP0.92
TPSA53.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1,4-dihydropyrimidine
CID 124199139
(Z,3E)-3-(4-ethyl-1,4-dihydroimidazol-5-ylidene)prop-1-en-1-amine
CID 130278885
4-methyl-3a,4-dihydro-1H-benzimidazole
CID 134546157
6-Methyl-4-propan-2-yl-1,4-dihydropyrimidine
CID 143379720
N'-[(Z)-4-methylhex-2-enyl]-N-prop-1-en-2-ylmethanimidamide
CID 155371478
1-(3-Amino-6-methylcyclohexa-2,4-dien-1-yl)-2-methylguanidine
CID 163464507
6-[(1Z)-buta-1,3-dienyl]-5-methyl-1,4,5,6-tetrahydropyrimidine
CID 163745590
6-[(1R)-cyclohexa-2,4-dien-1-yl]-5-methyl-1,4-dihydropyrimidine;ethane
CID 164543135
N-[(3Z)-hexa-1,3-dien-2-yl]-N'-[(2R)-3-methylbutan-2-yl]methanimidamide
CID 173870040
(4E)-4-[(5E)-5-(aminomethylidene)-1H-imidazol-4-ylidene]butan-2-amine;ethane
CID 176971990
N'-methyl-N-[(3Z,5E,8Z)-7-methyl-2,7-dihydro-1H-azonin-5-yl]methanimidamide
CID 143159911
6-ethyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methyl-1,4-dihydropyrimidine
CID 145622516

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-imidazol-1-ium-4-yl)cyclohexa-1,5-dien-1-yl]-N'-propan-2-ylmethanimidamide?
The IUPAC name of N-[4-(1H-imidazol-1-ium-4-yl)cyclohexa-1,5-dien-1-yl]-N'-propan-2-ylmethanimidamide (CID 163793391) is N-[4-(1H-imidazol-1-ium-4-yl)cyclohexa-1,5-dien-1-yl]-N'-propan-2-ylmethanimidamide.
What is the SMILES notation for N-[4-(1H-imidazol-1-ium-4-yl)cyclohexa-1,5-dien-1-yl]-N'-propan-2-ylmethanimidamide?
The canonical SMILES for N-[4-(1H-imidazol-1-ium-4-yl)cyclohexa-1,5-dien-1-yl]-N'-propan-2-ylmethanimidamide is CC(C)/N=C/NC1=CCC(C2=C[NH2+]C=N2)C=C1.
What is the InChIKey of N-[4-(1H-imidazol-1-ium-4-yl)cyclohexa-1,5-dien-1-yl]-N'-propan-2-ylmethanimidamide?
The InChIKey is MYSWJXMHMABULK-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N4/c1-10(2)15-9-16-12-5-3-11(4-6-12)13-7-14-8-17-13/h3,5-11H,4H2,1-2H3,(H,14,17)(H,15,16)/p+1.
What are the key properties of N-[4-(1H-imidazol-1-ium-4-yl)cyclohexa-1,5-dien-1-yl]-N'-propan-2-ylmethanimidamide?
N-[4-(1H-imidazol-1-ium-4-yl)cyclohexa-1,5-dien-1-yl]-N'-propan-2-ylmethanimidamide has a molecular weight of 231.32 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-imidazol-1-ium-4-yl)cyclohexa-1,5-dien-1-yl]-N'-propan-2-ylmethanimidamide is sourced from PubChem (CID 163793391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).