2-(6-amino-6-methylcyclohexa-2,4-dien-1-yl)(13C)guanidine

C8H14N4 — CID 160992139

IUPAC2-(6-amino-6-methylcyclohexa-2,4-dien-1-yl)(13C)guanidine
SMILESCC1(N)C=CC=CC1/[15N]=[13C](\N)[15NH2]
InChIInChI=1S/C8H14N4/c1-8(11)5-3-2-4-6(8)12-7(9)10/h2-6H,11H2,1H3,(H4,9,10,12)/i7+1,9+1,12+1
InChIKeyTUTRBWGLXZCYDJ-KBGJXEPXSA-N
MW169.21 g/mol
LogP-0.53
Rot. Bonds1

About 2-(6-amino-6-methylcyclohexa-2,4-dien-1-yl)(13C)guanidine

2-(6-amino-6-methylcyclohexa-2,4-dien-1-yl)(13C)guanidine (PubChem CID 160992139) has the molecular formula C8H14N4 and a molecular weight of 169.21 g/mol. Its IUPAC name is 2-(6-amino-6-methylcyclohexa-2,4-dien-1-yl)(13C)guanidine.

Molecular Properties

Compound Name2-(6-amino-6-methylcyclohexa-2,4-dien-1-yl)(13C)guanidine
PubChem CID160992139
Molecular FormulaC8H14N4
Molecular Weight169.21 g/mol
Exact Mass169.12
IUPAC Name2-(6-amino-6-methylcyclohexa-2,4-dien-1-yl)(13C)guanidine
SMILESCC1(N)C=CC=CC1/[15N]=[13C](\N)[15NH2]
InChIInChI=1S/C8H14N4/c1-8(11)5-3-2-4-6(8)12-7(9)10/h2-6H,11H2,1H3,(H4,9,10,12)/i7+1,9+1,12+1
InChIKeyTUTRBWGLXZCYDJ-KBGJXEPXSA-N
XLogP-0.53
TPSA90.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
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

2-(4-Methylcyclohexa-2,4-dien-1-yl)guanidine
CID 123579693
2-(1,4-Dimethylcyclohexa-2,4-dien-1-yl)guanidine
CID 141113662
2-(1-Methylcyclohexa-2,4-dien-1-yl)guanidine
CID 152509222
N'-(6-methylcyclohexa-2,4-dien-1-yl)ethanimidamide
CID 160877342

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-6-methylcyclohexa-2,4-dien-1-yl)(13C)guanidine?
The IUPAC name of 2-(6-amino-6-methylcyclohexa-2,4-dien-1-yl)(13C)guanidine (CID 160992139) is 2-(6-amino-6-methylcyclohexa-2,4-dien-1-yl)(13C)guanidine.
What is the SMILES notation for 2-(6-amino-6-methylcyclohexa-2,4-dien-1-yl)(13C)guanidine?
The canonical SMILES for 2-(6-amino-6-methylcyclohexa-2,4-dien-1-yl)(13C)guanidine is CC1(N)C=CC=CC1/[15N]=[13C](\N)[15NH2].
What is the InChIKey of 2-(6-amino-6-methylcyclohexa-2,4-dien-1-yl)(13C)guanidine?
The InChIKey is TUTRBWGLXZCYDJ-KBGJXEPXSA-N. The full InChI is InChI=1S/C8H14N4/c1-8(11)5-3-2-4-6(8)12-7(9)10/h2-6H,11H2,1H3,(H4,9,10,12)/i7+1,9+1,12+1.
What are the key properties of 2-(6-amino-6-methylcyclohexa-2,4-dien-1-yl)(13C)guanidine?
2-(6-amino-6-methylcyclohexa-2,4-dien-1-yl)(13C)guanidine has a molecular weight of 169.21 g/mol, XLogP of -0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-6-methylcyclohexa-2,4-dien-1-yl)(13C)guanidine is sourced from PubChem (CID 160992139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).