2-morpholin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium

C29H52N6O2 — CID 11800036

IUPAC2-morpholin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.[O-]c1c2c(nc3nc(N4CCOCC4)nn13)CCCC2
InChIInChI=1S/C16H36N.C13H17N5O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;19-11-9-3-1-2-4-10(9)14-12-15-13(16-18(11)12)17-5-7-20-8-6-17/h5-16H2,1-4H3;19H,1-8H2/q+1;/p-1
InChIKeyACXVYJHUBAJJFE-UHFFFAOYSA-M
MW516.78 g/mol
LogP4.92
Rot. Bonds13

About 2-morpholin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium

2-morpholin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium (PubChem CID 11800036) has the molecular formula C29H52N6O2 and a molecular weight of 516.78 g/mol. Its IUPAC name is 2-morpholin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium.

Molecular Properties

Compound Name2-morpholin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium
PubChem CID11800036
Molecular FormulaC29H52N6O2
Molecular Weight516.78 g/mol
Exact Mass516.42
IUPAC Name2-morpholin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.[O-]c1c2c(nc3nc(N4CCOCC4)nn13)CCCC2
InChIInChI=1S/C16H36N.C13H17N5O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;19-11-9-3-1-2-4-10(9)14-12-15-13(16-18(11)12)17-5-7-20-8-6-17/h5-16H2,1-4H3;19H,1-8H2/q+1;/p-1
InChIKeyACXVYJHUBAJJFE-UHFFFAOYSA-M
XLogP4.92
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.78
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium?
The IUPAC name of 2-morpholin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium (CID 11800036) is 2-morpholin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium.
What is the SMILES notation for 2-morpholin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium?
The canonical SMILES for 2-morpholin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.[O-]c1c2c(nc3nc(N4CCOCC4)nn13)CCCC2.
What is the InChIKey of 2-morpholin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium?
The InChIKey is ACXVYJHUBAJJFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C13H17N5O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;19-11-9-3-1-2-4-10(9)14-12-15-13(16-18(11)12)17-5-7-20-8-6-17/h5-16H2,1-4H3;19H,1-8H2/q+1;/p-1.
What are the key properties of 2-morpholin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium?
2-morpholin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium has a molecular weight of 516.78 g/mol, XLogP of 4.92, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium is sourced from PubChem (CID 11800036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).