bis(1-(3-bromo-2-pyridinyl)piperazine);hydrate;dihydrochloride

C18H28Br2Cl2N6O — CID 70482663

IUPACbis(1-(3-bromo-2-pyridinyl)piperazine);hydrate;dihydrochloride
SMILESBrc1cccnc1N1CCNCC1.Brc1cccnc1N1CCNCC1.Cl.Cl.O
InChIInChI=1S/2C9H12BrN3.2ClH.H2O/c2*10-8-2-1-3-12-9(8)13-6-4-11-5-7-13;;;/h2*1-3,11H,4-7H2;2*1H;1H2
InChIKeyONZYMKWNQBLLQS-UHFFFAOYSA-N
MW575.18 g/mol
LogP2.53
Rot. Bonds2

About bis(1-(3-bromo-2-pyridinyl)piperazine);hydrate;dihydrochloride

bis(1-(3-bromo-2-pyridinyl)piperazine);hydrate;dihydrochloride (PubChem CID 70482663) has the molecular formula C18H28Br2Cl2N6O and a molecular weight of 575.18 g/mol. Its IUPAC name is bis(1-(3-bromo-2-pyridinyl)piperazine);hydrate;dihydrochloride.

Molecular Properties

Compound Namebis(1-(3-bromo-2-pyridinyl)piperazine);hydrate;dihydrochloride
PubChem CID70482663
Molecular FormulaC18H28Br2Cl2N6O
Molecular Weight575.18 g/mol
Exact Mass572.01
IUPAC Namebis(1-(3-bromo-2-pyridinyl)piperazine);hydrate;dihydrochloride
SMILESBrc1cccnc1N1CCNCC1.Brc1cccnc1N1CCNCC1.Cl.Cl.O
InChIInChI=1S/2C9H12BrN3.2ClH.H2O/c2*10-8-2-1-3-12-9(8)13-6-4-11-5-7-13;;;/h2*1-3,11H,4-7H2;2*1H;1H2
InChIKeyONZYMKWNQBLLQS-UHFFFAOYSA-N
XLogP2.53
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.18
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(1-(3-bromo-2-pyridinyl)piperazine);hydrate;dihydrochloride?
The IUPAC name of bis(1-(3-bromo-2-pyridinyl)piperazine);hydrate;dihydrochloride (CID 70482663) is bis(1-(3-bromo-2-pyridinyl)piperazine);hydrate;dihydrochloride.
What is the SMILES notation for bis(1-(3-bromo-2-pyridinyl)piperazine);hydrate;dihydrochloride?
The canonical SMILES for bis(1-(3-bromo-2-pyridinyl)piperazine);hydrate;dihydrochloride is Brc1cccnc1N1CCNCC1.Brc1cccnc1N1CCNCC1.Cl.Cl.O.
What is the InChIKey of bis(1-(3-bromo-2-pyridinyl)piperazine);hydrate;dihydrochloride?
The InChIKey is ONZYMKWNQBLLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12BrN3.2ClH.H2O/c2*10-8-2-1-3-12-9(8)13-6-4-11-5-7-13;;;/h2*1-3,11H,4-7H2;2*1H;1H2.
What are the key properties of bis(1-(3-bromo-2-pyridinyl)piperazine);hydrate;dihydrochloride?
bis(1-(3-bromo-2-pyridinyl)piperazine);hydrate;dihydrochloride has a molecular weight of 575.18 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(3-bromo-2-pyridinyl)piperazine);hydrate;dihydrochloride is sourced from PubChem (CID 70482663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).