1-[3-(4-methoxy-2-prop-2-enylphenoxy)propyl]-4-methylpiperazine-1,4-diium

C18H30N2O2+2 — CID 2299606

IUPAC1-[3-(4-methoxy-2-prop-2-enylphenoxy)propyl]-4-methylpiperazine-1,4-diium
SMILESC=CCc1cc(OC)ccc1OCCC[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C18H28N2O2/c1-4-6-16-15-17(21-3)7-8-18(16)22-14-5-9-20-12-10-19(2)11-13-20/h4,7-8,15H,1,5-6,9-14H2,2-3H3/p+2
InChIKeyBIMNECNYHLQJTG-UHFFFAOYSA-P
MW306.45 g/mol
LogP-0.39
Rot. Bonds8

About 1-[3-(4-methoxy-2-prop-2-enylphenoxy)propyl]-4-methylpiperazine-1,4-diium

1-[3-(4-methoxy-2-prop-2-enylphenoxy)propyl]-4-methylpiperazine-1,4-diium (PubChem CID 2299606) has the molecular formula C18H30N2O2+2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-[3-(4-methoxy-2-prop-2-enylphenoxy)propyl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[3-(4-methoxy-2-prop-2-enylphenoxy)propyl]-4-methylpiperazine-1,4-diium
PubChem CID2299606
Molecular FormulaC18H30N2O2+2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name1-[3-(4-methoxy-2-prop-2-enylphenoxy)propyl]-4-methylpiperazine-1,4-diium
SMILESC=CCc1cc(OC)ccc1OCCC[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C18H28N2O2/c1-4-6-16-15-17(21-3)7-8-18(16)22-14-5-9-20-12-10-19(2)11-13-20/h4,7-8,15H,1,5-6,9-14H2,2-3H3/p+2
InChIKeyBIMNECNYHLQJTG-UHFFFAOYSA-P
XLogP-0.39
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[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
1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium
CID 2299280
2-[3-(4-methoxy-2-prop-2-enylphenoxy)propylsulfanyl]pyrimidine
CID 2948891
1-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]pyrrolidine-2,5-dione
CID 2221377
8-[4-(4-methoxy-2-prop-2-enylphenoxy)butoxy]-2-methylquinoline
CID 2183511
4-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-prop-2-enylbenzene
CID 129010804
1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium
CID 2580968
1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium
CID 2232738
N-[2-(4-methoxy-2-prop-2-enylphenoxy)ethyl]cyclopentanamine;oxalic acid
CID 2949000
1-methoxy-4-(4-methoxy-3-prop-2-enylphenoxy)-2-prop-2-enylbenzene
CID 144777892
3-(4-ethoxy-2-prop-2-enylphenoxy)propan-1-amine
CID 62598605

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxy-2-prop-2-enylphenoxy)propyl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[3-(4-methoxy-2-prop-2-enylphenoxy)propyl]-4-methylpiperazine-1,4-diium (CID 2299606) is 1-[3-(4-methoxy-2-prop-2-enylphenoxy)propyl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[3-(4-methoxy-2-prop-2-enylphenoxy)propyl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[3-(4-methoxy-2-prop-2-enylphenoxy)propyl]-4-methylpiperazine-1,4-diium is C=CCc1cc(OC)ccc1OCCC[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 1-[3-(4-methoxy-2-prop-2-enylphenoxy)propyl]-4-methylpiperazine-1,4-diium?
The InChIKey is BIMNECNYHLQJTG-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H28N2O2/c1-4-6-16-15-17(21-3)7-8-18(16)22-14-5-9-20-12-10-19(2)11-13-20/h4,7-8,15H,1,5-6,9-14H2,2-3H3/p+2.
What are the key properties of 1-[3-(4-methoxy-2-prop-2-enylphenoxy)propyl]-4-methylpiperazine-1,4-diium?
1-[3-(4-methoxy-2-prop-2-enylphenoxy)propyl]-4-methylpiperazine-1,4-diium has a molecular weight of 306.45 g/mol, XLogP of -0.39, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxy-2-prop-2-enylphenoxy)propyl]-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 2299606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).