3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one;dihydrochloride

C16H28Cl2N2O — CID 70477261

IUPAC3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one;dihydrochloride
SMILESCCCCCCN1CCN(C2=CC(=O)CC=C2)CC1.Cl.Cl
InChIInChI=1S/C16H26N2O.2ClH/c1-2-3-4-5-9-17-10-12-18(13-11-17)15-7-6-8-16(19)14-15;;/h6-7,14H,2-5,8-13H2,1H3;2*1H
InChIKeyBNMSMCCRJIAFSU-UHFFFAOYSA-N
MW335.32 g/mol
LogP3.44
Rot. Bonds6

About 3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one;dihydrochloride

3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one;dihydrochloride (PubChem CID 70477261) has the molecular formula C16H28Cl2N2O and a molecular weight of 335.32 g/mol. Its IUPAC name is 3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one;dihydrochloride
PubChem CID70477261
Molecular FormulaC16H28Cl2N2O
Molecular Weight335.32 g/mol
Exact Mass334.16
IUPAC Name3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one;dihydrochloride
SMILESCCCCCCN1CCN(C2=CC(=O)CC=C2)CC1.Cl.Cl
InChIInChI=1S/C16H26N2O.2ClH/c1-2-3-4-5-9-17-10-12-18(13-11-17)15-7-6-8-16(19)14-15;;/h6-7,14H,2-5,8-13H2,1H3;2*1H
InChIKeyBNMSMCCRJIAFSU-UHFFFAOYSA-N
XLogP3.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one;dihydrochloride?
The IUPAC name of 3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one;dihydrochloride (CID 70477261) is 3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one;dihydrochloride.
What is the SMILES notation for 3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one;dihydrochloride?
The canonical SMILES for 3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one;dihydrochloride is CCCCCCN1CCN(C2=CC(=O)CC=C2)CC1.Cl.Cl.
What is the InChIKey of 3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one;dihydrochloride?
The InChIKey is BNMSMCCRJIAFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O.2ClH/c1-2-3-4-5-9-17-10-12-18(13-11-17)15-7-6-8-16(19)14-15;;/h6-7,14H,2-5,8-13H2,1H3;2*1H.
What are the key properties of 3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one;dihydrochloride?
3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one;dihydrochloride has a molecular weight of 335.32 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one;dihydrochloride is sourced from PubChem (CID 70477261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).