7-methoxy-1-oxido-N-(pentoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine

C14H20N4O3 — CID 51355132

IUPAC7-methoxy-1-oxido-N-(pentoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine
SMILESCCCCCOCNc1nc2ccc(OC)cc2[n+]([O-])n1
InChIInChI=1S/C14H20N4O3/c1-3-4-5-8-21-10-15-14-16-12-7-6-11(20-2)9-13(12)18(19)17-14/h6-7,9H,3-5,8,10H2,1-2H3,(H,15,16,17)
InChIKeyMVQJBZZQXWRZTL-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.85
Rot. Bonds8

About 7-methoxy-1-oxido-N-(pentoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine

7-methoxy-1-oxido-N-(pentoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine (PubChem CID 51355132) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 7-methoxy-1-oxido-N-(pentoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine.

Molecular Properties

Compound Name7-methoxy-1-oxido-N-(pentoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine
PubChem CID51355132
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name7-methoxy-1-oxido-N-(pentoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine
SMILESCCCCCOCNc1nc2ccc(OC)cc2[n+]([O-])n1
InChIInChI=1S/C14H20N4O3/c1-3-4-5-8-21-10-15-14-16-12-7-6-11(20-2)9-13(12)18(19)17-14/h6-7,9H,3-5,8,10H2,1-2H3,(H,15,16,17)
InChIKeyMVQJBZZQXWRZTL-UHFFFAOYSA-N
XLogP1.85
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(propoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine
CID 51355131
7-methoxy-1-oxido-3-propan-2-yloxy-1,2,4-benzotriazin-1-ium
CID 21388242
N-butyl-6-methoxyquinazolin-2-amine
CID 141287869
propan-2-yl 3-[[1-oxido-7-(trifluoromethoxy)-1,2,4-benzotriazin-1-ium-3-yl]amino]propanoate
CID 164899181
5-methoxy-2-undecoxybenzaldehyde
CID 15617492
N-(3-butoxypropyl)-6-methoxy-2-methylquinoline-3-carboxamide
CID 33220870
1-[2-(2-hexoxyethoxy)ethoxy]-4-methoxybenzene
CID 58828240
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
1-methoxy-4-tetradecoxybenzene
CID 91712423
4-methoxy-2-methyl-N-nonylaniline
CID 63492120
N-butyl-3-chloro-7-methoxyquinoxalin-2-amine
CID 86055666
1-methoxy-4-(5-pentoxypentyl)benzene
CID 54554044

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-oxido-N-(pentoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine?
The IUPAC name of 7-methoxy-1-oxido-N-(pentoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine (CID 51355132) is 7-methoxy-1-oxido-N-(pentoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine.
What is the SMILES notation for 7-methoxy-1-oxido-N-(pentoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine?
The canonical SMILES for 7-methoxy-1-oxido-N-(pentoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine is CCCCCOCNc1nc2ccc(OC)cc2[n+]([O-])n1.
What is the InChIKey of 7-methoxy-1-oxido-N-(pentoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine?
The InChIKey is MVQJBZZQXWRZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-3-4-5-8-21-10-15-14-16-12-7-6-11(20-2)9-13(12)18(19)17-14/h6-7,9H,3-5,8,10H2,1-2H3,(H,15,16,17).
What are the key properties of 7-methoxy-1-oxido-N-(pentoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine?
7-methoxy-1-oxido-N-(pentoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine has a molecular weight of 292.34 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-oxido-N-(pentoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine is sourced from PubChem (CID 51355132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).