1-N,1-N,3-N,3-N,4,6-hexamethylbenzene-1,3-diamine;2,4,6-trinitrophenol

C18H23N5O7 — CID 154879165

IUPAC1-N,1-N,3-N,3-N,4,6-hexamethylbenzene-1,3-diamine;2,4,6-trinitrophenol
SMILESCc1cc(C)c(N(C)C)cc1N(C)C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H20N2.C6H3N3O7/c1-9-7-10(2)12(14(5)6)8-11(9)13(3)4;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-8H,1-6H3;1-2,10H
InChIKeyRFBKTLWMLUMOPQ-UHFFFAOYSA-N
MW421.41 g/mol
LogP3.55
Rot. Bonds5

About 1-N,1-N,3-N,3-N,4,6-hexamethylbenzene-1,3-diamine;2,4,6-trinitrophenol

1-N,1-N,3-N,3-N,4,6-hexamethylbenzene-1,3-diamine;2,4,6-trinitrophenol (PubChem CID 154879165) has the molecular formula C18H23N5O7 and a molecular weight of 421.41 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N,4,6-hexamethylbenzene-1,3-diamine;2,4,6-trinitrophenol.

Molecular Properties

Compound Name1-N,1-N,3-N,3-N,4,6-hexamethylbenzene-1,3-diamine;2,4,6-trinitrophenol
PubChem CID154879165
Molecular FormulaC18H23N5O7
Molecular Weight421.41 g/mol
Exact Mass421.16
IUPAC Name1-N,1-N,3-N,3-N,4,6-hexamethylbenzene-1,3-diamine;2,4,6-trinitrophenol
SMILESCc1cc(C)c(N(C)C)cc1N(C)C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H20N2.C6H3N3O7/c1-9-7-10(2)12(14(5)6)8-11(9)13(3)4;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-8H,1-6H3;1-2,10H
InChIKeyRFBKTLWMLUMOPQ-UHFFFAOYSA-N
XLogP3.55
TPSA156.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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titanium;tetrakis(2,4,6-trinitrophenol)
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titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
alumane;2,4,6-trinitrophenol;hydrate
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barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474
2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide
CID 3428904
N,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol
CID 154879172
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,3-N,4,6-hexamethylbenzene-1,3-diamine;2,4,6-trinitrophenol?
The IUPAC name of 1-N,1-N,3-N,3-N,4,6-hexamethylbenzene-1,3-diamine;2,4,6-trinitrophenol (CID 154879165) is 1-N,1-N,3-N,3-N,4,6-hexamethylbenzene-1,3-diamine;2,4,6-trinitrophenol.
What is the SMILES notation for 1-N,1-N,3-N,3-N,4,6-hexamethylbenzene-1,3-diamine;2,4,6-trinitrophenol?
The canonical SMILES for 1-N,1-N,3-N,3-N,4,6-hexamethylbenzene-1,3-diamine;2,4,6-trinitrophenol is Cc1cc(C)c(N(C)C)cc1N(C)C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-N,1-N,3-N,3-N,4,6-hexamethylbenzene-1,3-diamine;2,4,6-trinitrophenol?
The InChIKey is RFBKTLWMLUMOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2.C6H3N3O7/c1-9-7-10(2)12(14(5)6)8-11(9)13(3)4;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-8H,1-6H3;1-2,10H.
What are the key properties of 1-N,1-N,3-N,3-N,4,6-hexamethylbenzene-1,3-diamine;2,4,6-trinitrophenol?
1-N,1-N,3-N,3-N,4,6-hexamethylbenzene-1,3-diamine;2,4,6-trinitrophenol has a molecular weight of 421.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,3-N,4,6-hexamethylbenzene-1,3-diamine;2,4,6-trinitrophenol is sourced from PubChem (CID 154879165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).