1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium

C15H24Cl2N2O+2 — CID 2580968

IUPAC1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium
SMILESC[NH+]1CC[NH+](CCCCOc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H22Cl2N2O/c1-18-7-9-19(10-8-18)6-2-3-11-20-13-4-5-14(16)15(17)12-13/h4-5,12H,2-3,6-11H2,1H3/p+2
InChIKeyHAMMZRJYEXKPSG-UHFFFAOYSA-P
MW319.28 g/mol
LogP0.57
Rot. Bonds6

About 1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium

1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium (PubChem CID 2580968) has the molecular formula C15H24Cl2N2O+2 and a molecular weight of 319.28 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium
PubChem CID2580968
Molecular FormulaC15H24Cl2N2O+2
Molecular Weight319.28 g/mol
Exact Mass318.13
IUPAC Name1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium
SMILESC[NH+]1CC[NH+](CCCCOc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H22Cl2N2O/c1-18-7-9-19(10-8-18)6-2-3-11-20-13-4-5-14(16)15(17)12-13/h4-5,12H,2-3,6-11H2,1H3/p+2
InChIKeyHAMMZRJYEXKPSG-UHFFFAOYSA-P
XLogP0.57
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium
CID 2262981
3-[4-(4-methylpiperazine-1,4-diium-1-yl)butoxy]benzaldehyde
CID 2200518
1-[2-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium
CID 7381393
4-(4-bromobutoxy)-1,2-dichlorobenzene
CID 18768634
1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2270055
2-(3,4-dichlorophenoxy)-N,N-dimethylethanamine
CID 86117410
3-(3,4-dichlorophenoxy)propane-1-thiol
CID 79019672
1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium
CID 2232738
1-[3-(4-methoxy-2-prop-2-enylphenoxy)propyl]-4-methylpiperazine-1,4-diium
CID 2299606
1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium
CID 2246495
4-(3,4-dichlorophenoxy)-N-propan-2-ylbutan-1-amine
CID 2298232
1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium
CID 2248144

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium (CID 2580968) is 1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium is C[NH+]1CC[NH+](CCCCOc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium?
The InChIKey is HAMMZRJYEXKPSG-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H22Cl2N2O/c1-18-7-9-19(10-8-18)6-2-3-11-20-13-4-5-14(16)15(17)12-13/h4-5,12H,2-3,6-11H2,1H3/p+2.
What are the key properties of 1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium?
1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium has a molecular weight of 319.28 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 2580968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).