N-(3-morpholin-4-ylpropyl)-1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-amine

C16H21N5O4 — CID 135899515

IUPACN-(3-morpholin-4-ylpropyl)-1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-amine
SMILES[O-][n+]1nc(NCCCN2CCOCC2)[n+]([O-])c2cc3c(cc21)OCC3
InChIInChI=1S/C16H21N5O4/c22-20-13-10-12-2-7-25-15(12)11-14(13)21(23)18-16(20)17-3-1-4-19-5-8-24-9-6-19/h10-11H,1-9H2,(H,17,18)
InChIKeyBIZNWOUJFVYTEB-UHFFFAOYSA-N
MW347.38 g/mol
LogP-0.43
Rot. Bonds5

About N-(3-morpholin-4-ylpropyl)-1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-amine

N-(3-morpholin-4-ylpropyl)-1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-amine (PubChem CID 135899515) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-amine.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-amine
PubChem CID135899515
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC NameN-(3-morpholin-4-ylpropyl)-1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-amine
SMILES[O-][n+]1nc(NCCCN2CCOCC2)[n+]([O-])c2cc3c(cc21)OCC3
InChIInChI=1S/C16H21N5O4/c22-20-13-10-12-2-7-25-15(12)11-14(13)21(23)18-16(20)17-3-1-4-19-5-8-24-9-6-19/h10-11H,1-9H2,(H,17,18)
InChIKeyBIZNWOUJFVYTEB-UHFFFAOYSA-N
XLogP-0.43
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-amine?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-amine (CID 135899515) is N-(3-morpholin-4-ylpropyl)-1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-amine.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-amine?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-amine is [O-][n+]1nc(NCCCN2CCOCC2)[n+]([O-])c2cc3c(cc21)OCC3.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-amine?
The InChIKey is BIZNWOUJFVYTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c22-20-13-10-12-2-7-25-15(12)11-14(13)21(23)18-16(20)17-3-1-4-19-5-8-24-9-6-19/h10-11H,1-9H2,(H,17,18).
What are the key properties of N-(3-morpholin-4-ylpropyl)-1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-amine?
N-(3-morpholin-4-ylpropyl)-1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-amine has a molecular weight of 347.38 g/mol, XLogP of -0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-amine is sourced from PubChem (CID 135899515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).