4-(2,4-diamino-3,5-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one;hydrochloride

C16H20ClN3O — CID 88810973

IUPAC4-(2,4-diamino-3,5-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one;hydrochloride
SMILESCC1=CC(=Nc2cc(C)c(N)c(C)c2N)C=C(C)C1=O.Cl
InChIInChI=1S/C16H19N3O.ClH/c1-8-7-13(15(18)11(4)14(8)17)19-12-5-9(2)16(20)10(3)6-12;/h5-7H,17-18H2,1-4H3;1H
InChIKeyQNVWJROVVVNPDQ-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.44
Rot. Bonds1

About 4-(2,4-diamino-3,5-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one;hydrochloride

4-(2,4-diamino-3,5-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one;hydrochloride (PubChem CID 88810973) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 4-(2,4-diamino-3,5-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one;hydrochloride.

Molecular Properties

Compound Name4-(2,4-diamino-3,5-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one;hydrochloride
PubChem CID88810973
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name4-(2,4-diamino-3,5-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one;hydrochloride
SMILESCC1=CC(=Nc2cc(C)c(N)c(C)c2N)C=C(C)C1=O.Cl
InChIInChI=1S/C16H19N3O.ClH/c1-8-7-13(15(18)11(4)14(8)17)19-12-5-9(2)16(20)10(3)6-12;/h5-7H,17-18H2,1-4H3;1H
InChIKeyQNVWJROVVVNPDQ-UHFFFAOYSA-N
XLogP3.44
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-diamino-3,5-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one;hydrochloride?
The IUPAC name of 4-(2,4-diamino-3,5-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one;hydrochloride (CID 88810973) is 4-(2,4-diamino-3,5-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one;hydrochloride.
What is the SMILES notation for 4-(2,4-diamino-3,5-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one;hydrochloride?
The canonical SMILES for 4-(2,4-diamino-3,5-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one;hydrochloride is CC1=CC(=Nc2cc(C)c(N)c(C)c2N)C=C(C)C1=O.Cl.
What is the InChIKey of 4-(2,4-diamino-3,5-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one;hydrochloride?
The InChIKey is QNVWJROVVVNPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O.ClH/c1-8-7-13(15(18)11(4)14(8)17)19-12-5-9(2)16(20)10(3)6-12;/h5-7H,17-18H2,1-4H3;1H.
What are the key properties of 4-(2,4-diamino-3,5-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one;hydrochloride?
4-(2,4-diamino-3,5-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one;hydrochloride has a molecular weight of 305.81 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-diamino-3,5-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one;hydrochloride is sourced from PubChem (CID 88810973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).