1-N',2-N'-dipropylethanediimidamide;2,4,6-trinitrophenol

C14H21N7O7 — CID 54606997

IUPAC1-N',2-N'-dipropylethanediimidamide;2,4,6-trinitrophenol
SMILESCCC/N=C(N)/C(N)=N/CCC.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H18N4.C6H3N3O7/c1-3-5-11-7(9)8(10)12-6-4-2;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-6H2,1-2H3,(H2,9,11)(H2,10,12);1-2,10H
InChIKeyDXXQLJWYPPMNNA-UHFFFAOYSA-N
MW399.36 g/mol
LogP1.64
Rot. Bonds7

About 1-N',2-N'-dipropylethanediimidamide;2,4,6-trinitrophenol

1-N',2-N'-dipropylethanediimidamide;2,4,6-trinitrophenol (PubChem CID 54606997) has the molecular formula C14H21N7O7 and a molecular weight of 399.36 g/mol. Its IUPAC name is 1-N',2-N'-dipropylethanediimidamide;2,4,6-trinitrophenol.

Molecular Properties

Compound Name1-N',2-N'-dipropylethanediimidamide;2,4,6-trinitrophenol
PubChem CID54606997
Molecular FormulaC14H21N7O7
Molecular Weight399.36 g/mol
Exact Mass399.15
IUPAC Name1-N',2-N'-dipropylethanediimidamide;2,4,6-trinitrophenol
SMILESCCC/N=C(N)/C(N)=N/CCC.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H18N4.C6H3N3O7/c1-3-5-11-7(9)8(10)12-6-4-2;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-6H2,1-2H3,(H2,9,11)(H2,10,12);1-2,10H
InChIKeyDXXQLJWYPPMNNA-UHFFFAOYSA-N
XLogP1.64
TPSA226.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N',2-N'-bis[2-(butylamino)ethyl]ethanediimidamide;2,4,6-trinitrophenol
CID 54604375
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
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
tetrabutylazanium;2,4,6-trinitrophenol
CID 88714512
1,1,2-triaminoguanidine;2,4,6-trinitrophenol
CID 18779368
N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol
CID 19795399

Frequently Asked Questions

What is the IUPAC name of 1-N',2-N'-dipropylethanediimidamide;2,4,6-trinitrophenol?
The IUPAC name of 1-N',2-N'-dipropylethanediimidamide;2,4,6-trinitrophenol (CID 54606997) is 1-N',2-N'-dipropylethanediimidamide;2,4,6-trinitrophenol.
What is the SMILES notation for 1-N',2-N'-dipropylethanediimidamide;2,4,6-trinitrophenol?
The canonical SMILES for 1-N',2-N'-dipropylethanediimidamide;2,4,6-trinitrophenol is CCC/N=C(N)/C(N)=N/CCC.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-N',2-N'-dipropylethanediimidamide;2,4,6-trinitrophenol?
The InChIKey is DXXQLJWYPPMNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4.C6H3N3O7/c1-3-5-11-7(9)8(10)12-6-4-2;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-6H2,1-2H3,(H2,9,11)(H2,10,12);1-2,10H.
What are the key properties of 1-N',2-N'-dipropylethanediimidamide;2,4,6-trinitrophenol?
1-N',2-N'-dipropylethanediimidamide;2,4,6-trinitrophenol has a molecular weight of 399.36 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',2-N'-dipropylethanediimidamide;2,4,6-trinitrophenol is sourced from PubChem (CID 54606997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).