1-[(E)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazin-1-ium

C16H25N2+ — CID 6942733

IUPAC1-[(E)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazin-1-ium
SMILESC/C=C(\C)C[NH+]1CCN(c2ccc(C)cc2)CC1
InChIInChI=1S/C16H24N2/c1-4-14(2)13-17-9-11-18(12-10-17)16-7-5-15(3)6-8-16/h4-8H,9-13H2,1-3H3/p+1/b14-4+
InChIKeyDNQSSBPVSHYEOZ-LNKIKWGQSA-O
MW245.39 g/mol
LogP1.67
Rot. Bonds3

About 1-[(E)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazin-1-ium

1-[(E)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazin-1-ium (PubChem CID 6942733) has the molecular formula C16H25N2+ and a molecular weight of 245.39 g/mol. Its IUPAC name is 1-[(E)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(E)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazin-1-ium
PubChem CID6942733
Molecular FormulaC16H25N2+
Molecular Weight245.39 g/mol
Exact Mass245.20
IUPAC Name1-[(E)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazin-1-ium
SMILESC/C=C(\C)C[NH+]1CCN(c2ccc(C)cc2)CC1
InChIInChI=1S/C16H24N2/c1-4-14(2)13-17-9-11-18(12-10-17)16-7-5-15(3)6-8-16/h4-8H,9-13H2,1-3H3/p+1/b14-4+
InChIKeyDNQSSBPVSHYEOZ-LNKIKWGQSA-O
XLogP1.67
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2-methylbut-2-enyl]-4-phenylpiperazin-1-ium
CID 6942886
1-[(Z)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazine
CID 782041
1-(4-methylphenyl)-4-(2-phenylethyl)piperazin-4-ium
CID 6942812
ethane;1-(4-methylphenyl)pyrrolidine;prop-1-ene
CID 145031830
1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-1-ium
CID 6942770
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7106994
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(tert-butylcarbamoyl)acetamide
CID 2107329
2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate
CID 40730276
(2R)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7066313
(2S)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7066315
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704189
1-carbazol-9-yl-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 3453566

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazin-1-ium?
The IUPAC name of 1-[(E)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazin-1-ium (CID 6942733) is 1-[(E)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(E)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazin-1-ium?
The canonical SMILES for 1-[(E)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazin-1-ium is C/C=C(\C)C[NH+]1CCN(c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[(E)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazin-1-ium?
The InChIKey is DNQSSBPVSHYEOZ-LNKIKWGQSA-O. The full InChI is InChI=1S/C16H24N2/c1-4-14(2)13-17-9-11-18(12-10-17)16-7-5-15(3)6-8-16/h4-8H,9-13H2,1-3H3/p+1/b14-4+.
What are the key properties of 1-[(E)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazin-1-ium?
1-[(E)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazin-1-ium has a molecular weight of 245.39 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazin-1-ium is sourced from PubChem (CID 6942733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).