N'-ethyl-N-methylethane-1,2-diamine;bis(2,4,6-trinitrophenol)

C17H20N8O14 — CID 131876243

IUPACN'-ethyl-N-methylethane-1,2-diamine;bis(2,4,6-trinitrophenol)
SMILESCCNCCNC.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/2C6H3N3O7.C5H14N2/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-3-7-5-4-6-2/h2*1-2,10H;6-7H,3-5H2,1-2H3
InChIKeyLFOCQQYTMLRUDN-UHFFFAOYSA-N
MW560.39 g/mol
LogP2.05
Rot. Bonds10

About N'-ethyl-N-methylethane-1,2-diamine;bis(2,4,6-trinitrophenol)

N'-ethyl-N-methylethane-1,2-diamine;bis(2,4,6-trinitrophenol) (PubChem CID 131876243) has the molecular formula C17H20N8O14 and a molecular weight of 560.39 g/mol. Its IUPAC name is N'-ethyl-N-methylethane-1,2-diamine;bis(2,4,6-trinitrophenol).

Molecular Properties

Compound NameN'-ethyl-N-methylethane-1,2-diamine;bis(2,4,6-trinitrophenol)
PubChem CID131876243
Molecular FormulaC17H20N8O14
Molecular Weight560.39 g/mol
Exact Mass560.11
IUPAC NameN'-ethyl-N-methylethane-1,2-diamine;bis(2,4,6-trinitrophenol)
SMILESCCNCCNC.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/2C6H3N3O7.C5H14N2/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-3-7-5-4-6-2/h2*1-2,10H;6-7H,3-5H2,1-2H3
InChIKeyLFOCQQYTMLRUDN-UHFFFAOYSA-N
XLogP2.05
TPSA323.36 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.39
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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CID 131879151
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CID 87277719
CID 87277719
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CID 121004377
N-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine;2,4,6-trinitrophenol
CID 16637665
tetrabutylazanium;2,4,6-trinitrophenol
CID 88714512
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CID 19795399

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N-methylethane-1,2-diamine;bis(2,4,6-trinitrophenol)?
The IUPAC name of N'-ethyl-N-methylethane-1,2-diamine;bis(2,4,6-trinitrophenol) (CID 131876243) is N'-ethyl-N-methylethane-1,2-diamine;bis(2,4,6-trinitrophenol).
What is the SMILES notation for N'-ethyl-N-methylethane-1,2-diamine;bis(2,4,6-trinitrophenol)?
The canonical SMILES for N'-ethyl-N-methylethane-1,2-diamine;bis(2,4,6-trinitrophenol) is CCNCCNC.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 N'-ethyl-N-methylethane-1,2-diamine;bis(2,4,6-trinitrophenol)?
The InChIKey is LFOCQQYTMLRUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H3N3O7.C5H14N2/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-3-7-5-4-6-2/h2*1-2,10H;6-7H,3-5H2,1-2H3.
What are the key properties of N'-ethyl-N-methylethane-1,2-diamine;bis(2,4,6-trinitrophenol)?
N'-ethyl-N-methylethane-1,2-diamine;bis(2,4,6-trinitrophenol) has a molecular weight of 560.39 g/mol, XLogP of 2.05, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-methylethane-1,2-diamine;bis(2,4,6-trinitrophenol) is sourced from PubChem (CID 131876243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).