tetrakis(3-methylbutyl)azanium;2,4,6-trinitrophenol

C26H47N4O7+ — CID 87131013

IUPACtetrakis(3-methylbutyl)azanium;2,4,6-trinitrophenol
SMILESCC(C)CC[N+](CCC(C)C)(CCC(C)C)CCC(C)C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H44N.C6H3N3O7/c1-17(2)9-13-21(14-10-18(3)4,15-11-19(5)6)16-12-20(7)8;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h17-20H,9-16H2,1-8H3;1-2,10H/q+1;
InChIKeyGGUDGHPYRRVSNO-UHFFFAOYSA-N
MW527.68 g/mol
LogP7.10
Rot. Bonds15

About tetrakis(3-methylbutyl)azanium;2,4,6-trinitrophenol

tetrakis(3-methylbutyl)azanium;2,4,6-trinitrophenol (PubChem CID 87131013) has the molecular formula C26H47N4O7+ and a molecular weight of 527.68 g/mol. Its IUPAC name is tetrakis(3-methylbutyl)azanium;2,4,6-trinitrophenol.

Molecular Properties

Compound Nametetrakis(3-methylbutyl)azanium;2,4,6-trinitrophenol
PubChem CID87131013
Molecular FormulaC26H47N4O7+
Molecular Weight527.68 g/mol
Exact Mass527.34
IUPAC Nametetrakis(3-methylbutyl)azanium;2,4,6-trinitrophenol
SMILESCC(C)CC[N+](CCC(C)C)(CCC(C)C)CCC(C)C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H44N.C6H3N3O7/c1-17(2)9-13-21(14-10-18(3)4,15-11-19(5)6)16-12-20(7)8;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h17-20H,9-16H2,1-8H3;1-2,10H/q+1;
InChIKeyGGUDGHPYRRVSNO-UHFFFAOYSA-N
XLogP7.10
TPSA149.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.68
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

tetrabutylazanium;2,4,6-trinitrophenol
CID 88714512
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol
CID 19795399
ethane-1,2-diol;2-methyl-4,6-dinitrophenol
CID 87637947
sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474

Frequently Asked Questions

What is the IUPAC name of tetrakis(3-methylbutyl)azanium;2,4,6-trinitrophenol?
The IUPAC name of tetrakis(3-methylbutyl)azanium;2,4,6-trinitrophenol (CID 87131013) is tetrakis(3-methylbutyl)azanium;2,4,6-trinitrophenol.
What is the SMILES notation for tetrakis(3-methylbutyl)azanium;2,4,6-trinitrophenol?
The canonical SMILES for tetrakis(3-methylbutyl)azanium;2,4,6-trinitrophenol is CC(C)CC[N+](CCC(C)C)(CCC(C)C)CCC(C)C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of tetrakis(3-methylbutyl)azanium;2,4,6-trinitrophenol?
The InChIKey is GGUDGHPYRRVSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44N.C6H3N3O7/c1-17(2)9-13-21(14-10-18(3)4,15-11-19(5)6)16-12-20(7)8;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h17-20H,9-16H2,1-8H3;1-2,10H/q+1;.
What are the key properties of tetrakis(3-methylbutyl)azanium;2,4,6-trinitrophenol?
tetrakis(3-methylbutyl)azanium;2,4,6-trinitrophenol has a molecular weight of 527.68 g/mol, XLogP of 7.10, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3-methylbutyl)azanium;2,4,6-trinitrophenol is sourced from PubChem (CID 87131013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).