N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine oxide;bis(2,4,6-trinitrophenol)

C24H32Cl2N8O16 — CID 24835878

IUPACN',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine oxide;bis(2,4,6-trinitrophenol)
SMILESCC[N+]([O-])(CC)CCCC[N+]([O-])(CCCl)CCCl.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/C12H26Cl2N2O2.2C6H3N3O7/c1-3-15(17,4-2)9-5-6-10-16(18,11-7-13)12-8-14;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-12H2,1-2H3;2*1-2,10H
InChIKeyRSBXEVWLXBWVHN-UHFFFAOYSA-N
MW759.47 g/mol
LogP5.15
Rot. Bonds17

About N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine oxide;bis(2,4,6-trinitrophenol)

N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine oxide;bis(2,4,6-trinitrophenol) (PubChem CID 24835878) has the molecular formula C24H32Cl2N8O16 and a molecular weight of 759.47 g/mol. Its IUPAC name is N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine oxide;bis(2,4,6-trinitrophenol).

Molecular Properties

Compound NameN',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine oxide;bis(2,4,6-trinitrophenol)
PubChem CID24835878
Molecular FormulaC24H32Cl2N8O16
Molecular Weight759.47 g/mol
Exact Mass758.13
IUPAC NameN',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine oxide;bis(2,4,6-trinitrophenol)
SMILESCC[N+]([O-])(CC)CCCC[N+]([O-])(CCCl)CCCl.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/C12H26Cl2N2O2.2C6H3N3O7/c1-3-15(17,4-2)9-5-6-10-16(18,11-7-13)12-8-14;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-12H2,1-2H3;2*1-2,10H
InChIKeyRSBXEVWLXBWVHN-UHFFFAOYSA-N
XLogP5.15
TPSA345.42 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.47
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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
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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
1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol
CID 54605664
tetrakis(3-methylbutyl)azanium;2,4,6-trinitrophenol
CID 87131013
N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol
CID 19795399

Frequently Asked Questions

What is the IUPAC name of N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine oxide;bis(2,4,6-trinitrophenol)?
The IUPAC name of N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine oxide;bis(2,4,6-trinitrophenol) (CID 24835878) is N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine oxide;bis(2,4,6-trinitrophenol).
What is the SMILES notation for N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine oxide;bis(2,4,6-trinitrophenol)?
The canonical SMILES for N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine oxide;bis(2,4,6-trinitrophenol) is CC[N+]([O-])(CC)CCCC[N+]([O-])(CCCl)CCCl.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',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine oxide;bis(2,4,6-trinitrophenol)?
The InChIKey is RSBXEVWLXBWVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26Cl2N2O2.2C6H3N3O7/c1-3-15(17,4-2)9-5-6-10-16(18,11-7-13)12-8-14;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-12H2,1-2H3;2*1-2,10H.
What are the key properties of N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine oxide;bis(2,4,6-trinitrophenol)?
N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine oxide;bis(2,4,6-trinitrophenol) has a molecular weight of 759.47 g/mol, XLogP of 5.15, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine oxide;bis(2,4,6-trinitrophenol) is sourced from PubChem (CID 24835878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).