1,2,3-tris[(4-propan-2-ylphenyl)methylideneamino]guanidine;hydrochloride

C31H39ClN6 — CID 139267628

IUPAC1,2,3-tris[(4-propan-2-ylphenyl)methylideneamino]guanidine;hydrochloride
SMILESCC(C)c1ccc(C=NN=C(NN=Cc2ccc(C(C)C)cc2)NN=Cc2ccc(C(C)C)cc2)cc1.Cl
InChIInChI=1S/C31H38N6.ClH/c1-22(2)28-13-7-25(8-14-28)19-32-35-31(36-33-20-26-9-15-29(16-10-26)23(3)4)37-34-21-27-11-17-30(18-12-27)24(5)6;/h7-24H,1-6H3,(H2,35,36,37);1H
InChIKeyQXZKIQOHOUZTET-UHFFFAOYSA-N
MW531.15 g/mol
LogP7.42
Rot. Bonds9

About 1,2,3-tris[(4-propan-2-ylphenyl)methylideneamino]guanidine;hydrochloride

1,2,3-tris[(4-propan-2-ylphenyl)methylideneamino]guanidine;hydrochloride (PubChem CID 139267628) has the molecular formula C31H39ClN6 and a molecular weight of 531.15 g/mol. Its IUPAC name is 1,2,3-tris[(4-propan-2-ylphenyl)methylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name1,2,3-tris[(4-propan-2-ylphenyl)methylideneamino]guanidine;hydrochloride
PubChem CID139267628
Molecular FormulaC31H39ClN6
Molecular Weight531.15 g/mol
Exact Mass530.29
IUPAC Name1,2,3-tris[(4-propan-2-ylphenyl)methylideneamino]guanidine;hydrochloride
SMILESCC(C)c1ccc(C=NN=C(NN=Cc2ccc(C(C)C)cc2)NN=Cc2ccc(C(C)C)cc2)cc1.Cl
InChIInChI=1S/C31H38N6.ClH/c1-22(2)28-13-7-25(8-14-28)19-32-35-31(36-33-20-26-9-15-29(16-10-26)23(3)4)37-34-21-27-11-17-30(18-12-27)24(5)6;/h7-24H,1-6H3,(H2,35,36,37);1H
InChIKeyQXZKIQOHOUZTET-UHFFFAOYSA-N
XLogP7.42
TPSA73.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.15
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556
N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]acetamide;hydrochloride
CID 173457720
N',N'-diethyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxamide
CID 6391153
2,6-dimethyl-3-N,5-N-bis[(4-propan-2-ylphenyl)methylideneamino]pyridine-3,5-dicarboxamide
CID 5111295
1,2,3-tris[(3,4-dimethoxyphenyl)methylideneamino]guanidine
CID 3251278
ethyl N-[(4-propan-2-ylphenyl)methylideneamino]carbamate
CID 5007900
ethyl N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamate
CID 6246560
(E)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]ethanimine
CID 134096569
3-methyl-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 916412
1-phenyl-3-[(Z)-(4-propan-2-ylphenyl)methylideneamino]urea
CID 5418172
N-[1-oxo-1-[2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide
CID 3468743
1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 172915818

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris[(4-propan-2-ylphenyl)methylideneamino]guanidine;hydrochloride?
The IUPAC name of 1,2,3-tris[(4-propan-2-ylphenyl)methylideneamino]guanidine;hydrochloride (CID 139267628) is 1,2,3-tris[(4-propan-2-ylphenyl)methylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 1,2,3-tris[(4-propan-2-ylphenyl)methylideneamino]guanidine;hydrochloride?
The canonical SMILES for 1,2,3-tris[(4-propan-2-ylphenyl)methylideneamino]guanidine;hydrochloride is CC(C)c1ccc(C=NN=C(NN=Cc2ccc(C(C)C)cc2)NN=Cc2ccc(C(C)C)cc2)cc1.Cl.
What is the InChIKey of 1,2,3-tris[(4-propan-2-ylphenyl)methylideneamino]guanidine;hydrochloride?
The InChIKey is QXZKIQOHOUZTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6.ClH/c1-22(2)28-13-7-25(8-14-28)19-32-35-31(36-33-20-26-9-15-29(16-10-26)23(3)4)37-34-21-27-11-17-30(18-12-27)24(5)6;/h7-24H,1-6H3,(H2,35,36,37);1H.
What are the key properties of 1,2,3-tris[(4-propan-2-ylphenyl)methylideneamino]guanidine;hydrochloride?
1,2,3-tris[(4-propan-2-ylphenyl)methylideneamino]guanidine;hydrochloride has a molecular weight of 531.15 g/mol, XLogP of 7.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris[(4-propan-2-ylphenyl)methylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 139267628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).