diethyl-methyl-[2-(1-methylazonan-1-ium-1-yl)ethyl]azanium;bis(2,4,6-trinitrophenolate)

C28H40N8O14 — CID 131884752

IUPACdiethyl-methyl-[2-(1-methylazonan-1-ium-1-yl)ethyl]azanium;bis(2,4,6-trinitrophenolate)
SMILESCC[N+](C)(CC)CC[N+]1(C)CCCCCCCC1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C16H36N2.2C6H3N3O7/c1-5-17(3,6-2)15-16-18(4)13-11-9-7-8-10-12-14-18;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-16H2,1-4H3;2*1-2,10H/q+2;;/p-2
InChIKeyOZVBCBGATNERDQ-UHFFFAOYSA-L
MW712.67 g/mol
LogP4.24
Rot. Bonds11

About diethyl-methyl-[2-(1-methylazonan-1-ium-1-yl)ethyl]azanium;bis(2,4,6-trinitrophenolate)

diethyl-methyl-[2-(1-methylazonan-1-ium-1-yl)ethyl]azanium;bis(2,4,6-trinitrophenolate) (PubChem CID 131884752) has the molecular formula C28H40N8O14 and a molecular weight of 712.67 g/mol. Its IUPAC name is diethyl-methyl-[2-(1-methylazonan-1-ium-1-yl)ethyl]azanium;bis(2,4,6-trinitrophenolate).

Molecular Properties

Compound Namediethyl-methyl-[2-(1-methylazonan-1-ium-1-yl)ethyl]azanium;bis(2,4,6-trinitrophenolate)
PubChem CID131884752
Molecular FormulaC28H40N8O14
Molecular Weight712.67 g/mol
Exact Mass712.27
IUPAC Namediethyl-methyl-[2-(1-methylazonan-1-ium-1-yl)ethyl]azanium;bis(2,4,6-trinitrophenolate)
SMILESCC[N+](C)(CC)CC[N+]1(C)CCCCCCCC1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C16H36N2.2C6H3N3O7/c1-5-17(3,6-2)15-16-18(4)13-11-9-7-8-10-12-14-18;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-16H2,1-4H3;2*1-2,10H/q+2;;/p-2
InChIKeyOZVBCBGATNERDQ-UHFFFAOYSA-L
XLogP4.24
TPSA304.96 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.67
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-(1-methylazonan-1-ium-1-yl)ethyl]azanium;bis(2,4,6-trinitrophenolate)?
The IUPAC name of diethyl-methyl-[2-(1-methylazonan-1-ium-1-yl)ethyl]azanium;bis(2,4,6-trinitrophenolate) (CID 131884752) is diethyl-methyl-[2-(1-methylazonan-1-ium-1-yl)ethyl]azanium;bis(2,4,6-trinitrophenolate).
What is the SMILES notation for diethyl-methyl-[2-(1-methylazonan-1-ium-1-yl)ethyl]azanium;bis(2,4,6-trinitrophenolate)?
The canonical SMILES for diethyl-methyl-[2-(1-methylazonan-1-ium-1-yl)ethyl]azanium;bis(2,4,6-trinitrophenolate) is CC[N+](C)(CC)CC[N+]1(C)CCCCCCCC1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.
What is the InChIKey of diethyl-methyl-[2-(1-methylazonan-1-ium-1-yl)ethyl]azanium;bis(2,4,6-trinitrophenolate)?
The InChIKey is OZVBCBGATNERDQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H36N2.2C6H3N3O7/c1-5-17(3,6-2)15-16-18(4)13-11-9-7-8-10-12-14-18;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-16H2,1-4H3;2*1-2,10H/q+2;;/p-2.
What are the key properties of diethyl-methyl-[2-(1-methylazonan-1-ium-1-yl)ethyl]azanium;bis(2,4,6-trinitrophenolate)?
diethyl-methyl-[2-(1-methylazonan-1-ium-1-yl)ethyl]azanium;bis(2,4,6-trinitrophenolate) has a molecular weight of 712.67 g/mol, XLogP of 4.24, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-(1-methylazonan-1-ium-1-yl)ethyl]azanium;bis(2,4,6-trinitrophenolate) is sourced from PubChem (CID 131884752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).