4-methyl-3-phenyl-4-propyl-1H-1,3,5-triazin-3-ium-2,6-diamine chloride

C13H20ClN5 — CID 135404371

IUPAC4-methyl-3-phenyl-4-propyl-1H-1,3,5-triazin-3-ium-2,6-diamine chloride
SMILESCCCC1(C)N=C(N)NC(N)=[N+]1c1ccccc1.[Cl-]
InChIInChI=1S/C13H19N5.ClH/c1-3-9-13(2)17-11(14)16-12(15)18(13)10-7-5-4-6-8-10;/h4-8H,3,9H2,1-2H3,(H4,14,15,16,17);1H
InChIKeyWOJGBWAGKJHARL-UHFFFAOYSA-N
MW281.79 g/mol
LogP-1.92
Rot. Bonds3

About 4-methyl-3-phenyl-4-propyl-1H-1,3,5-triazin-3-ium-2,6-diamine chloride

4-methyl-3-phenyl-4-propyl-1H-1,3,5-triazin-3-ium-2,6-diamine chloride (PubChem CID 135404371) has the molecular formula C13H20ClN5 and a molecular weight of 281.79 g/mol. Its IUPAC name is 4-methyl-3-phenyl-4-propyl-1H-1,3,5-triazin-3-ium-2,6-diamine chloride.

Molecular Properties

Compound Name4-methyl-3-phenyl-4-propyl-1H-1,3,5-triazin-3-ium-2,6-diamine chloride
PubChem CID135404371
Molecular FormulaC13H20ClN5
Molecular Weight281.79 g/mol
Exact Mass281.14
IUPAC Name4-methyl-3-phenyl-4-propyl-1H-1,3,5-triazin-3-ium-2,6-diamine chloride
SMILESCCCC1(C)N=C(N)NC(N)=[N+]1c1ccccc1.[Cl-]
InChIInChI=1S/C13H19N5.ClH/c1-3-9-13(2)17-11(14)16-12(15)18(13)10-7-5-4-6-8-10;/h4-8H,3,9H2,1-2H3,(H4,14,15,16,17);1H
InChIKeyWOJGBWAGKJHARL-UHFFFAOYSA-N
XLogP-1.92
TPSA79.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 5-1.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phenyl-4-propyl-1H-1,3,5-triazin-3-ium-2,6-diamine chloride?
The IUPAC name of 4-methyl-3-phenyl-4-propyl-1H-1,3,5-triazin-3-ium-2,6-diamine chloride (CID 135404371) is 4-methyl-3-phenyl-4-propyl-1H-1,3,5-triazin-3-ium-2,6-diamine chloride.
What is the SMILES notation for 4-methyl-3-phenyl-4-propyl-1H-1,3,5-triazin-3-ium-2,6-diamine chloride?
The canonical SMILES for 4-methyl-3-phenyl-4-propyl-1H-1,3,5-triazin-3-ium-2,6-diamine chloride is CCCC1(C)N=C(N)NC(N)=[N+]1c1ccccc1.[Cl-].
What is the InChIKey of 4-methyl-3-phenyl-4-propyl-1H-1,3,5-triazin-3-ium-2,6-diamine chloride?
The InChIKey is WOJGBWAGKJHARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5.ClH/c1-3-9-13(2)17-11(14)16-12(15)18(13)10-7-5-4-6-8-10;/h4-8H,3,9H2,1-2H3,(H4,14,15,16,17);1H.
What are the key properties of 4-methyl-3-phenyl-4-propyl-1H-1,3,5-triazin-3-ium-2,6-diamine chloride?
4-methyl-3-phenyl-4-propyl-1H-1,3,5-triazin-3-ium-2,6-diamine chloride has a molecular weight of 281.79 g/mol, XLogP of -1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phenyl-4-propyl-1H-1,3,5-triazin-3-ium-2,6-diamine chloride is sourced from PubChem (CID 135404371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).