N-hexyl-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine

C14H20N4O — CID 71421940

IUPACN-hexyl-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
SMILESCCCCCCNc1nc2ccc(C)cc2[n+]([O-])n1
InChIInChI=1S/C14H20N4O/c1-3-4-5-6-9-15-14-16-12-8-7-11(2)10-13(12)18(19)17-14/h7-8,10H,3-6,9H2,1-2H3,(H,15,16,17)
InChIKeyOGTFQUGRXVOTSH-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.56
Rot. Bonds6

About N-hexyl-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine

N-hexyl-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine (PubChem CID 71421940) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is N-hexyl-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine.

Molecular Properties

Compound NameN-hexyl-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
PubChem CID71421940
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC NameN-hexyl-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
SMILESCCCCCCNc1nc2ccc(C)cc2[n+]([O-])n1
InChIInChI=1S/C14H20N4O/c1-3-4-5-6-9-15-14-16-12-8-7-11(2)10-13(12)18(19)17-14/h7-8,10H,3-6,9H2,1-2H3,(H,15,16,17)
InChIKeyOGTFQUGRXVOTSH-UHFFFAOYSA-N
XLogP2.56
TPSA64.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-1-oxido-N-(pentoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine
CID 51355132
3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;1,4-dioxido-N-propyl-1,2,4-benzotriazine-1,4-diium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;1-oxido-N-propyl-1,2,4-benzotriazin-1-ium-3-amine
CID 162021924
4-N-heptyl-6-methyl-2-N-prop-2-enylquinazoline-2,4-diamine;methane
CID 157492585
methane;6-methyl-4-N-pentyl-2-N-prop-2-enylquinazoline-2,4-diamine
CID 159347736
6-methyl-N-pentyl-1,3-benzothiazol-2-amine
CID 79142327
N-decyl-6-fluoro-1H-benzimidazol-2-amine
CID 103295033
benzyl 4-[3-[(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propanoyloxy]piperidine-1-carboxylate
CID 164899229
5-methyl-N-octylpyrimidin-2-amine
CID 115568974
4-N-butyl-6-methyl-2-N-prop-2-enylquinazoline-2,4-diamine
CID 20718728
4-methyl-N-octylaniline
CID 11816856
2-chloro-N-decyl-4-methylaniline
CID 63489010
4-methyl-N-octylpyrimidin-2-amine
CID 115568939

Frequently Asked Questions

What is the IUPAC name of N-hexyl-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
The IUPAC name of N-hexyl-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine (CID 71421940) is N-hexyl-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine.
What is the SMILES notation for N-hexyl-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
The canonical SMILES for N-hexyl-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine is CCCCCCNc1nc2ccc(C)cc2[n+]([O-])n1.
What is the InChIKey of N-hexyl-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
The InChIKey is OGTFQUGRXVOTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-3-4-5-6-9-15-14-16-12-8-7-11(2)10-13(12)18(19)17-14/h7-8,10H,3-6,9H2,1-2H3,(H,15,16,17).
What are the key properties of N-hexyl-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
N-hexyl-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine has a molecular weight of 260.34 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine is sourced from PubChem (CID 71421940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).