(2S)-2,6-diaminohexanoic acid;1-(2,3-dinitrophenyl)sulfonyl-2,3-dinitrobenzene

C18H20N6O12S — CID 88921694

IUPAC(2S)-2,6-diaminohexanoic acid;1-(2,3-dinitrophenyl)sulfonyl-2,3-dinitrobenzene
SMILESNCCCC[C@H](N)C(=O)O.O=[N+]([O-])c1cccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H6N4O10S.C6H14N2O2/c17-13(18)7-3-1-5-9(11(7)15(21)22)27(25,26)10-6-2-4-8(14(19)20)12(10)16(23)24;7-4-2-1-3-5(8)6(9)10/h1-6H;5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyGPENRYCWWXCZBY-ZSCHJXSPSA-N
MW544.46 g/mol
LogP1.68
Rot. Bonds11

About (2S)-2,6-diaminohexanoic acid;1-(2,3-dinitrophenyl)sulfonyl-2,3-dinitrobenzene

(2S)-2,6-diaminohexanoic acid;1-(2,3-dinitrophenyl)sulfonyl-2,3-dinitrobenzene (PubChem CID 88921694) has the molecular formula C18H20N6O12S and a molecular weight of 544.46 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;1-(2,3-dinitrophenyl)sulfonyl-2,3-dinitrobenzene.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;1-(2,3-dinitrophenyl)sulfonyl-2,3-dinitrobenzene
PubChem CID88921694
Molecular FormulaC18H20N6O12S
Molecular Weight544.46 g/mol
Exact Mass544.09
IUPAC Name(2S)-2,6-diaminohexanoic acid;1-(2,3-dinitrophenyl)sulfonyl-2,3-dinitrobenzene
SMILESNCCCC[C@H](N)C(=O)O.O=[N+]([O-])c1cccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H6N4O10S.C6H14N2O2/c17-13(18)7-3-1-5-9(11(7)15(21)22)27(25,26)10-6-2-4-8(14(19)20)12(10)16(23)24;7-4-2-1-3-5(8)6(9)10/h1-6H;5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyGPENRYCWWXCZBY-ZSCHJXSPSA-N
XLogP1.68
TPSA296.04 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.46
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;1-(2,3-dinitrophenyl)sulfonyl-2,3-dinitrobenzene?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;1-(2,3-dinitrophenyl)sulfonyl-2,3-dinitrobenzene (CID 88921694) is (2S)-2,6-diaminohexanoic acid;1-(2,3-dinitrophenyl)sulfonyl-2,3-dinitrobenzene.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;1-(2,3-dinitrophenyl)sulfonyl-2,3-dinitrobenzene?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;1-(2,3-dinitrophenyl)sulfonyl-2,3-dinitrobenzene is NCCCC[C@H](N)C(=O)O.O=[N+]([O-])c1cccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2[N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;1-(2,3-dinitrophenyl)sulfonyl-2,3-dinitrobenzene?
The InChIKey is GPENRYCWWXCZBY-ZSCHJXSPSA-N. The full InChI is InChI=1S/C12H6N4O10S.C6H14N2O2/c17-13(18)7-3-1-5-9(11(7)15(21)22)27(25,26)10-6-2-4-8(14(19)20)12(10)16(23)24;7-4-2-1-3-5(8)6(9)10/h1-6H;5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;1-(2,3-dinitrophenyl)sulfonyl-2,3-dinitrobenzene?
(2S)-2,6-diaminohexanoic acid;1-(2,3-dinitrophenyl)sulfonyl-2,3-dinitrobenzene has a molecular weight of 544.46 g/mol, XLogP of 1.68, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;1-(2,3-dinitrophenyl)sulfonyl-2,3-dinitrobenzene is sourced from PubChem (CID 88921694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).