N-(cyclohexylmethyl)-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

C15H20N4O3 — CID 171358122

IUPACN-(cyclohexylmethyl)-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESCOc1ccc2c(c1)[n+]([O-])nc(NCC1CCCCC1)[n+]2[O-]
InChIInChI=1S/C15H20N4O3/c1-22-12-7-8-13-14(9-12)19(21)17-15(18(13)20)16-10-11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,16,17)
InChIKeyFDVYPLWNOBMYDJ-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.50
Rot. Bonds4

About N-(cyclohexylmethyl)-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

N-(cyclohexylmethyl)-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (PubChem CID 171358122) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
PubChem CID171358122
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC NameN-(cyclohexylmethyl)-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESCOc1ccc2c(c1)[n+]([O-])nc(NCC1CCCCC1)[n+]2[O-]
InChIInChI=1S/C15H20N4O3/c1-22-12-7-8-13-14(9-12)19(21)17-15(18(13)20)16-10-11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,16,17)
InChIKeyFDVYPLWNOBMYDJ-UHFFFAOYSA-N
XLogP1.50
TPSA88.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl-(1-ethyl-8-methoxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-amine
CID 13385738
N-(4-methoxyphenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
CID 135433836
N1-(6-Ethoxy-1,4-dioxido-1,2,4-benzotriazin-3-yl)-N2,N2-dimethyl-1,2-ethanediamine
CID 135502643
N1-(1,4-Dioxido-9,10-dihydro-8H-chromeno[6,5-e][1,2,4]triazin-3-yl)-N2,N2-dimethyl-1,2-ethanediamine
CID 135899483
N1-(1,4-Dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazin-3-yl)-N2,N2-dimethyl-1,2-ethanediamine
CID 135899514
N-[(4-methoxyphenyl)methoxymethyl]-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136030619
7-methoxy-1,4-dioxido-N-(1-phenylethoxymethyl)-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136030698
7-methoxy-1,4-dioxido-N-(pentoxymethyl)-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136030772
7-methoxy-1,4-dioxido-N-(phenylmethoxymethyl)-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136169106
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
CID 135800236
N1-(6-methoxy-1,4-dioxido-1,2,4-benzotriazin-3-yl)-N2,N2-dimethyl-1,2-ethanediamine
CID 135454775
N1-[6-(2-methoxyethoxy)-1,4-dioxido-1,2,4-benzotriazin-3-yl]-N2,N2-dimethyl-1,2-ethanediamine
CID 135489116

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The IUPAC name of N-(cyclohexylmethyl)-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (CID 171358122) is N-(cyclohexylmethyl)-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.
What is the SMILES notation for N-(cyclohexylmethyl)-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The canonical SMILES for N-(cyclohexylmethyl)-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is COc1ccc2c(c1)[n+]([O-])nc(NCC1CCCCC1)[n+]2[O-].
What is the InChIKey of N-(cyclohexylmethyl)-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The InChIKey is FDVYPLWNOBMYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-22-12-7-8-13-14(9-12)19(21)17-15(18(13)20)16-10-11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,16,17).
What are the key properties of N-(cyclohexylmethyl)-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
N-(cyclohexylmethyl)-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine has a molecular weight of 304.35 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is sourced from PubChem (CID 171358122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).