1-(2,5-dibromophenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine;hydrochloride

C17H20Br2ClN3 — CID 22120068

IUPAC1-(2,5-dibromophenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine;hydrochloride
SMILESCl.[H]/N=C(\N(C)c1cccc(CC)c1)N(C)c1cc(Br)ccc1Br
InChIInChI=1S/C17H19Br2N3.ClH/c1-4-12-6-5-7-14(10-12)21(2)17(20)22(3)16-11-13(18)8-9-15(16)19;/h5-11,20H,4H2,1-3H3;1H/b20-17+;
InChIKeyYSAUAMZLEULSPO-SJEOTZHBSA-N
MW461.63 g/mol
LogP5.70
Rot. Bonds3

About 1-(2,5-dibromophenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine;hydrochloride

1-(2,5-dibromophenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine;hydrochloride (PubChem CID 22120068) has the molecular formula C17H20Br2ClN3 and a molecular weight of 461.63 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine;hydrochloride.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine;hydrochloride
PubChem CID22120068
Molecular FormulaC17H20Br2ClN3
Molecular Weight461.63 g/mol
Exact Mass458.97
IUPAC Name1-(2,5-dibromophenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine;hydrochloride
SMILESCl.[H]/N=C(\N(C)c1cccc(CC)c1)N(C)c1cc(Br)ccc1Br
InChIInChI=1S/C17H19Br2N3.ClH/c1-4-12-6-5-7-14(10-12)21(2)17(20)22(3)16-11-13(18)8-9-15(16)19;/h5-11,20H,4H2,1-3H3;1H/b20-17+;
InChIKeyYSAUAMZLEULSPO-SJEOTZHBSA-N
XLogP5.70
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine;hydrochloride?
The IUPAC name of 1-(2,5-dibromophenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine;hydrochloride (CID 22120068) is 1-(2,5-dibromophenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine;hydrochloride.
What is the SMILES notation for 1-(2,5-dibromophenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine;hydrochloride?
The canonical SMILES for 1-(2,5-dibromophenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine;hydrochloride is Cl.[H]/N=C(\N(C)c1cccc(CC)c1)N(C)c1cc(Br)ccc1Br.
What is the InChIKey of 1-(2,5-dibromophenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine;hydrochloride?
The InChIKey is YSAUAMZLEULSPO-SJEOTZHBSA-N. The full InChI is InChI=1S/C17H19Br2N3.ClH/c1-4-12-6-5-7-14(10-12)21(2)17(20)22(3)16-11-13(18)8-9-15(16)19;/h5-11,20H,4H2,1-3H3;1H/b20-17+;.
What are the key properties of 1-(2,5-dibromophenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine;hydrochloride?
1-(2,5-dibromophenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine;hydrochloride has a molecular weight of 461.63 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine;hydrochloride is sourced from PubChem (CID 22120068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).