4-chloro-6-methyl-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3,5-triazin-2-amine

C11H16ClN6+ — CID 166965393

IUPAC4-chloro-6-methyl-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3,5-triazin-2-amine
SMILESCc1nc(Cl)nc(NCCCn2cc[n+](C)c2)n1
InChIInChI=1S/C11H16ClN6/c1-9-14-10(12)16-11(15-9)13-4-3-5-18-7-6-17(2)8-18/h6-8H,3-5H2,1-2H3,(H,13,14,15,16)/q+1
InChIKeyYMEAVROHLCFUMO-UHFFFAOYSA-N
MW267.74 g/mol
LogP0.96
Rot. Bonds5

About 4-chloro-6-methyl-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3,5-triazin-2-amine

4-chloro-6-methyl-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3,5-triazin-2-amine (PubChem CID 166965393) has the molecular formula C11H16ClN6+ and a molecular weight of 267.74 g/mol. Its IUPAC name is 4-chloro-6-methyl-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-6-methyl-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3,5-triazin-2-amine
PubChem CID166965393
Molecular FormulaC11H16ClN6+
Molecular Weight267.74 g/mol
Exact Mass267.11
IUPAC Name4-chloro-6-methyl-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3,5-triazin-2-amine
SMILESCc1nc(Cl)nc(NCCCn2cc[n+](C)c2)n1
InChIInChI=1S/C11H16ClN6/c1-9-14-10(12)16-11(15-9)13-4-3-5-18-7-6-17(2)8-18/h6-8H,3-5H2,1-2H3,(H,13,14,15,16)/q+1
InChIKeyYMEAVROHLCFUMO-UHFFFAOYSA-N
XLogP0.96
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-dodecyl-6-(3-methylimidazol-3-ium-1-yl)-1,3,5-triazin-2-amine
CID 163397782
4-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride
CID 87840261
2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride
CID 87840635
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
4,6-dichloro-N-(4-imidazol-1-ylbutyl)-1,3,5-triazin-2-amine
CID 55124703
4-chloro-6-methyl-N-(2-morpholin-4-ylethyl)-1,3,5-triazin-2-amine
CID 143985982
1-butyl-3-methylimidazol-3-ium;chloroplatinum
CID 175008486
2-N,4-N-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine
CID 135141333
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol bromide
CID 89440074
dimethoxy-methyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]silane
CID 122211058

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methyl-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-6-methyl-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3,5-triazin-2-amine (CID 166965393) is 4-chloro-6-methyl-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-6-methyl-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-6-methyl-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3,5-triazin-2-amine is Cc1nc(Cl)nc(NCCCn2cc[n+](C)c2)n1.
What is the InChIKey of 4-chloro-6-methyl-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3,5-triazin-2-amine?
The InChIKey is YMEAVROHLCFUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN6/c1-9-14-10(12)16-11(15-9)13-4-3-5-18-7-6-17(2)8-18/h6-8H,3-5H2,1-2H3,(H,13,14,15,16)/q+1.
What are the key properties of 4-chloro-6-methyl-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3,5-triazin-2-amine?
4-chloro-6-methyl-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3,5-triazin-2-amine has a molecular weight of 267.74 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methyl-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 166965393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).