1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium

C19H32N2O+2 — CID 2299280

IUPAC1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium
SMILESC=CCc1cc(C)ccc1OCCCC[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C19H30N2O/c1-4-7-18-16-17(2)8-9-19(18)22-15-6-5-10-21-13-11-20(3)12-14-21/h4,8-9,16H,1,5-7,10-15H2,2-3H3/p+2
InChIKeyGQMVVRUTEPRJJO-UHFFFAOYSA-P
MW304.48 g/mol
LogP0.30
Rot. Bonds8

About 1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium

1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium (PubChem CID 2299280) has the molecular formula C19H32N2O+2 and a molecular weight of 304.48 g/mol. Its IUPAC name is 1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium
PubChem CID2299280
Molecular FormulaC19H32N2O+2
Molecular Weight304.48 g/mol
Exact Mass304.25
IUPAC Name1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium
SMILESC=CCc1cc(C)ccc1OCCCC[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C19H30N2O/c1-4-7-18-16-17(2)8-9-19(18)22-15-6-5-10-21-13-11-20(3)12-14-21/h4,8-9,16H,1,5-7,10-15H2,2-3H3/p+2
InChIKeyGQMVVRUTEPRJJO-UHFFFAOYSA-P
XLogP0.30
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-methoxy-2-prop-2-enylphenoxy)propyl]-4-methylpiperazine-1,4-diium
CID 2299606
1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium
CID 2296721
4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium
CID 2299379
N'-[3-(4-methyl-2-prop-2-enylphenoxy)propyl]ethane-1,2-diamine
CID 2297543
N,N-dimethyl-2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethanamine
CID 2183688
(2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium
CID 2182900
N-(3-methoxypropyl)-4-(4-methyl-2-prop-2-enylphenoxy)butan-1-amine
CID 2581626
1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2247390
N,N-diethyl-2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethanamine
CID 2298077
1-[3-(2-chloro-4-methylphenoxy)propyl]piperidin-1-ium
CID 2250602
1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium
CID 2194847
1-[3-(2-chloro-5-methylphenoxy)propyl]piperidin-1-ium
CID 2261807

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium?
The IUPAC name of 1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium (CID 2299280) is 1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium.
What is the SMILES notation for 1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium?
The canonical SMILES for 1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium is C=CCc1cc(C)ccc1OCCCC[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium?
The InChIKey is GQMVVRUTEPRJJO-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H30N2O/c1-4-7-18-16-17(2)8-9-19(18)22-15-6-5-10-21-13-11-20(3)12-14-21/h4,8-9,16H,1,5-7,10-15H2,2-3H3/p+2.
What are the key properties of 1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium?
1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium has a molecular weight of 304.48 g/mol, XLogP of 0.30, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium is sourced from PubChem (CID 2299280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).