N,N'-bis(2,3,4-trinitrophenyl)pentane-1,5-diamine

C17H16N8O12 — CID 23496475

IUPACN,N'-bis(2,3,4-trinitrophenyl)pentane-1,5-diamine
SMILESO=[N+]([O-])c1ccc(NCCCCCNc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2[N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C17H16N8O12/c26-20(27)12-6-4-10(14(22(30)31)16(12)24(34)35)18-8-2-1-3-9-19-11-5-7-13(21(28)29)17(25(36)37)15(11)23(32)33/h4-7,18-19H,1-3,8-9H2
InChIKeyBUZBITCLQNSAOB-UHFFFAOYSA-N
MW524.36 g/mol
LogP3.83
Rot. Bonds14

About N,N'-bis(2,3,4-trinitrophenyl)pentane-1,5-diamine

N,N'-bis(2,3,4-trinitrophenyl)pentane-1,5-diamine (PubChem CID 23496475) has the molecular formula C17H16N8O12 and a molecular weight of 524.36 g/mol. Its IUPAC name is N,N'-bis(2,3,4-trinitrophenyl)pentane-1,5-diamine.

Molecular Properties

Compound NameN,N'-bis(2,3,4-trinitrophenyl)pentane-1,5-diamine
PubChem CID23496475
Molecular FormulaC17H16N8O12
Molecular Weight524.36 g/mol
Exact Mass524.09
IUPAC NameN,N'-bis(2,3,4-trinitrophenyl)pentane-1,5-diamine
SMILESO=[N+]([O-])c1ccc(NCCCCCNc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2[N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C17H16N8O12/c26-20(27)12-6-4-10(14(22(30)31)16(12)24(34)35)18-8-2-1-3-9-19-11-5-7-13(21(28)29)17(25(36)37)15(11)23(32)33/h4-7,18-19H,1-3,8-9H2
InChIKeyBUZBITCLQNSAOB-UHFFFAOYSA-N
XLogP3.83
TPSA282.90 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.36
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
5-methyl-2-nitro-N-octylaniline
CID 115568902
2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine
CID 25215086
5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
CID 107324203
5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol
CID 107318190
6-[(5-nitroisoquinolin-8-yl)amino]hexan-1-ol
CID 107848805
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
6-[(5-nitroquinolin-6-yl)amino]hexan-1-ol
CID 103918121
6-[(3-nitro-4-pyridinyl)amino]hexan-1-ol
CID 103918222

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2,3,4-trinitrophenyl)pentane-1,5-diamine?
The IUPAC name of N,N'-bis(2,3,4-trinitrophenyl)pentane-1,5-diamine (CID 23496475) is N,N'-bis(2,3,4-trinitrophenyl)pentane-1,5-diamine.
What is the SMILES notation for N,N'-bis(2,3,4-trinitrophenyl)pentane-1,5-diamine?
The canonical SMILES for N,N'-bis(2,3,4-trinitrophenyl)pentane-1,5-diamine is O=[N+]([O-])c1ccc(NCCCCCNc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2[N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of N,N'-bis(2,3,4-trinitrophenyl)pentane-1,5-diamine?
The InChIKey is BUZBITCLQNSAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O12/c26-20(27)12-6-4-10(14(22(30)31)16(12)24(34)35)18-8-2-1-3-9-19-11-5-7-13(21(28)29)17(25(36)37)15(11)23(32)33/h4-7,18-19H,1-3,8-9H2.
What are the key properties of N,N'-bis(2,3,4-trinitrophenyl)pentane-1,5-diamine?
N,N'-bis(2,3,4-trinitrophenyl)pentane-1,5-diamine has a molecular weight of 524.36 g/mol, XLogP of 3.83, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2,3,4-trinitrophenyl)pentane-1,5-diamine is sourced from PubChem (CID 23496475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).