5-(2,6-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride

C16H24ClN5 — CID 3057055

IUPAC5-(2,6-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
SMILESCc1cccc(C)c1N1C(N)=NC(N)=NC12CCCCC2.Cl
InChIInChI=1S/C16H23N5.ClH/c1-11-7-6-8-12(2)13(11)21-15(18)19-14(17)20-16(21)9-4-3-5-10-16;/h6-8H,3-5,9-10H2,1-2H3,(H4,17,18,19,20);1H
InChIKeyCARCTVGRLVPISN-UHFFFAOYSA-N
MW321.86 g/mol
LogP2.84
Rot. Bonds1

About 5-(2,6-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride

5-(2,6-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride (PubChem CID 3057055) has the molecular formula C16H24ClN5 and a molecular weight of 321.86 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-(2,6-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
PubChem CID3057055
Molecular FormulaC16H24ClN5
Molecular Weight321.86 g/mol
Exact Mass321.17
IUPAC Name5-(2,6-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
SMILESCc1cccc(C)c1N1C(N)=NC(N)=NC12CCCCC2.Cl
InChIInChI=1S/C16H23N5.ClH/c1-11-7-6-8-12(2)13(11)21-15(18)19-14(17)20-16(21)9-4-3-5-10-16;/h6-8H,3-5,9-10H2,1-2H3,(H4,17,18,19,20);1H
InChIKeyCARCTVGRLVPISN-UHFFFAOYSA-N
XLogP2.84
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.86
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The IUPAC name of 5-(2,6-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride (CID 3057055) is 5-(2,6-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-(2,6-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The canonical SMILES for 5-(2,6-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride is Cc1cccc(C)c1N1C(N)=NC(N)=NC12CCCCC2.Cl.
What is the InChIKey of 5-(2,6-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The InChIKey is CARCTVGRLVPISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5.ClH/c1-11-7-6-8-12(2)13(11)21-15(18)19-14(17)20-16(21)9-4-3-5-10-16;/h6-8H,3-5,9-10H2,1-2H3,(H4,17,18,19,20);1H.
What are the key properties of 5-(2,6-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
5-(2,6-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride has a molecular weight of 321.86 g/mol, XLogP of 2.84, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride is sourced from PubChem (CID 3057055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).