butan-1-ol;5-chloro-2-nitropyridine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride

C22H36Cl2N8O5 — CID 159166294

IUPACbutan-1-ol;5-chloro-2-nitropyridine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride
SMILESC1CNCCN1.CCCCO.Cl.O=[N+]([O-])c1ccc(Cl)cn1.O=[N+]([O-])c1ccc(N2CCNCC2)cn1
InChIInChI=1S/C9H12N4O2.C5H3ClN2O2.C4H10N2.C4H10O.ClH/c14-13(15)9-2-1-8(7-11-9)12-5-3-10-4-6-12;6-4-1-2-5(7-3-4)8(9)10;1-2-6-4-3-5-1;1-2-3-4-5;/h1-2,7,10H,3-6H2;1-3H;5-6H,1-4H2;5H,2-4H2,1H3;1H
InChIKeyJAAQTARJLLOBLX-UHFFFAOYSA-N
MW563.49 g/mol
LogP2.42
Rot. Bonds5

About butan-1-ol;5-chloro-2-nitropyridine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride

butan-1-ol;5-chloro-2-nitropyridine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride (PubChem CID 159166294) has the molecular formula C22H36Cl2N8O5 and a molecular weight of 563.49 g/mol. Its IUPAC name is butan-1-ol;5-chloro-2-nitropyridine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride.

Molecular Properties

Compound Namebutan-1-ol;5-chloro-2-nitropyridine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride
PubChem CID159166294
Molecular FormulaC22H36Cl2N8O5
Molecular Weight563.49 g/mol
Exact Mass562.22
IUPAC Namebutan-1-ol;5-chloro-2-nitropyridine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride
SMILESC1CNCCN1.CCCCO.Cl.O=[N+]([O-])c1ccc(Cl)cn1.O=[N+]([O-])c1ccc(N2CCNCC2)cn1
InChIInChI=1S/C9H12N4O2.C5H3ClN2O2.C4H10N2.C4H10O.ClH/c14-13(15)9-2-1-8(7-11-9)12-5-3-10-4-6-12;6-4-1-2-5(7-3-4)8(9)10;1-2-6-4-3-5-1;1-2-3-4-5;/h1-2,7,10H,3-6H2;1-3H;5-6H,1-4H2;5H,2-4H2,1H3;1H
InChIKeyJAAQTARJLLOBLX-UHFFFAOYSA-N
XLogP2.42
TPSA171.62 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.49
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of butan-1-ol;5-chloro-2-nitropyridine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride?
The IUPAC name of butan-1-ol;5-chloro-2-nitropyridine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride (CID 159166294) is butan-1-ol;5-chloro-2-nitropyridine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride.
What is the SMILES notation for butan-1-ol;5-chloro-2-nitropyridine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride?
The canonical SMILES for butan-1-ol;5-chloro-2-nitropyridine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride is C1CNCCN1.CCCCO.Cl.O=[N+]([O-])c1ccc(Cl)cn1.O=[N+]([O-])c1ccc(N2CCNCC2)cn1.
What is the InChIKey of butan-1-ol;5-chloro-2-nitropyridine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride?
The InChIKey is JAAQTARJLLOBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2.C5H3ClN2O2.C4H10N2.C4H10O.ClH/c14-13(15)9-2-1-8(7-11-9)12-5-3-10-4-6-12;6-4-1-2-5(7-3-4)8(9)10;1-2-6-4-3-5-1;1-2-3-4-5;/h1-2,7,10H,3-6H2;1-3H;5-6H,1-4H2;5H,2-4H2,1H3;1H.
What are the key properties of butan-1-ol;5-chloro-2-nitropyridine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride?
butan-1-ol;5-chloro-2-nitropyridine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride has a molecular weight of 563.49 g/mol, XLogP of 2.42, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;5-chloro-2-nitropyridine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride is sourced from PubChem (CID 159166294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).