4-chloro-N-dodecyl-6-(3-methylimidazol-3-ium-1-yl)-1,3,5-triazin-2-amine

C19H32ClN6+ — CID 163397782

IUPAC4-chloro-N-dodecyl-6-(3-methylimidazol-3-ium-1-yl)-1,3,5-triazin-2-amine
SMILESCCCCCCCCCCCCNc1nc(Cl)nc(-n2cc[n+](C)c2)n1
InChIInChI=1S/C19H32ClN6/c1-3-4-5-6-7-8-9-10-11-12-13-21-18-22-17(20)23-19(24-18)26-15-14-25(2)16-26/h14-16H,3-13H2,1-2H3,(H,21,22,23,24)/q+1
InChIKeySPCOQKYNZFYSNT-UHFFFAOYSA-N
MW379.96 g/mol
LogP4.47
Rot. Bonds13

About 4-chloro-N-dodecyl-6-(3-methylimidazol-3-ium-1-yl)-1,3,5-triazin-2-amine

4-chloro-N-dodecyl-6-(3-methylimidazol-3-ium-1-yl)-1,3,5-triazin-2-amine (PubChem CID 163397782) has the molecular formula C19H32ClN6+ and a molecular weight of 379.96 g/mol. Its IUPAC name is 4-chloro-N-dodecyl-6-(3-methylimidazol-3-ium-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-dodecyl-6-(3-methylimidazol-3-ium-1-yl)-1,3,5-triazin-2-amine
PubChem CID163397782
Molecular FormulaC19H32ClN6+
Molecular Weight379.96 g/mol
Exact Mass379.24
IUPAC Name4-chloro-N-dodecyl-6-(3-methylimidazol-3-ium-1-yl)-1,3,5-triazin-2-amine
SMILESCCCCCCCCCCCCNc1nc(Cl)nc(-n2cc[n+](C)c2)n1
InChIInChI=1S/C19H32ClN6/c1-3-4-5-6-7-8-9-10-11-12-13-21-18-22-17(20)23-19(24-18)26-15-14-25(2)16-26/h14-16H,3-13H2,1-2H3,(H,21,22,23,24)/q+1
InChIKeySPCOQKYNZFYSNT-UHFFFAOYSA-N
XLogP4.47
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.96
LogP ≤ 54.47
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

22-chloro-4-N,13-N-didodecyl-1,3,5,7,10,12,14,16,19,21,23,25,30,33,36-pentadecazaheptacyclo[23.2.2.27,10.216,19.12,6.111,15.120,24]hexatriaconta-2,4,6(36),11(33),12,14,20,22,24(30)-nonaene-4,13-diamine
CID 101021286
6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine
CID 113336801
4-chloro-6-methyl-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3,5-triazin-2-amine
CID 166965393
4-chloro-6-[2-[4-chloro-6-(pentylamino)-1,3,5-triazin-2-yl]hydrazinyl]-N-pentyl-1,3,5-triazin-2-amine
CID 134109285
N-butyl-4,6-dichloro-1,3,5-triazin-2-amine
CID 139203727
6-chloro-4-N-hexyl-2-N-(4-iodophenyl)-1,3,5-triazine-2,4-diamine
CID 5124094
5-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
CID 107324197
N-(2-butoxyethyl)-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 62863300
6-chloro-2-N-(7-methyloctyl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 107818966
4-chloro-N-hexylpteridin-2-amine
CID 82459697
5-chloro-N-hexylpyrimidin-2-amine
CID 79555195
4,6-dichloro-2-N-pentylpyrimidine-2,5-diamine
CID 87963058

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-dodecyl-6-(3-methylimidazol-3-ium-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-dodecyl-6-(3-methylimidazol-3-ium-1-yl)-1,3,5-triazin-2-amine (CID 163397782) is 4-chloro-N-dodecyl-6-(3-methylimidazol-3-ium-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-dodecyl-6-(3-methylimidazol-3-ium-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-dodecyl-6-(3-methylimidazol-3-ium-1-yl)-1,3,5-triazin-2-amine is CCCCCCCCCCCCNc1nc(Cl)nc(-n2cc[n+](C)c2)n1.
What is the InChIKey of 4-chloro-N-dodecyl-6-(3-methylimidazol-3-ium-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is SPCOQKYNZFYSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClN6/c1-3-4-5-6-7-8-9-10-11-12-13-21-18-22-17(20)23-19(24-18)26-15-14-25(2)16-26/h14-16H,3-13H2,1-2H3,(H,21,22,23,24)/q+1.
What are the key properties of 4-chloro-N-dodecyl-6-(3-methylimidazol-3-ium-1-yl)-1,3,5-triazin-2-amine?
4-chloro-N-dodecyl-6-(3-methylimidazol-3-ium-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 379.96 g/mol, XLogP of 4.47, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-dodecyl-6-(3-methylimidazol-3-ium-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 163397782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).