1-(2,5-dimethylhexyl)-4-(4-ethylphenyl)-1-methylpiperazin-1-ium

C21H37N2+ — CID 145129940

IUPAC1-(2,5-dimethylhexyl)-4-(4-ethylphenyl)-1-methylpiperazin-1-ium
SMILESCCc1ccc(N2CC[N+](C)(CC(C)CCC(C)C)CC2)cc1
InChIInChI=1S/C21H37N2/c1-6-20-9-11-21(12-10-20)22-13-15-23(5,16-14-22)17-19(4)8-7-18(2)3/h9-12,18-19H,6-8,13-17H2,1-5H3/q+1
InChIKeyCOXAVWMAYCNGJR-UHFFFAOYSA-N
MW317.54 g/mol
LogP4.59
Rot. Bonds7

About 1-(2,5-dimethylhexyl)-4-(4-ethylphenyl)-1-methylpiperazin-1-ium

1-(2,5-dimethylhexyl)-4-(4-ethylphenyl)-1-methylpiperazin-1-ium (PubChem CID 145129940) has the molecular formula C21H37N2+ and a molecular weight of 317.54 g/mol. Its IUPAC name is 1-(2,5-dimethylhexyl)-4-(4-ethylphenyl)-1-methylpiperazin-1-ium.

Molecular Properties

Compound Name1-(2,5-dimethylhexyl)-4-(4-ethylphenyl)-1-methylpiperazin-1-ium
PubChem CID145129940
Molecular FormulaC21H37N2+
Molecular Weight317.54 g/mol
Exact Mass317.30
IUPAC Name1-(2,5-dimethylhexyl)-4-(4-ethylphenyl)-1-methylpiperazin-1-ium
SMILESCCc1ccc(N2CC[N+](C)(CC(C)CCC(C)C)CC2)cc1
InChIInChI=1S/C21H37N2/c1-6-20-9-11-21(12-10-20)22-13-15-23(5,16-14-22)17-19(4)8-7-18(2)3/h9-12,18-19H,6-8,13-17H2,1-5H3/q+1
InChIKeyCOXAVWMAYCNGJR-UHFFFAOYSA-N
XLogP4.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.54
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 7471
Leucomalachite green
CID 67215
Bis(p-(dimethylamino)phenyl)methane
CID 7567
Bamipine
CID 72075
Leucocrystal Violet
CID 69048
1,1-Dimethyl-4-phenylpiperazinium iodide
CID 5911
Basic Violet 4
CID 16955
N-Ethyl-N-benzylaniline
CID 7098
4-Dimethylaminostilbene
CID 640024
N,N-diethyl-m-toluidine
CID 66679
N,N,N',N'-Tetramethylbenzidine
CID 9702
1,2-Ethanediamine, N1-ethyl-N1-(3-methylphenyl)-
CID 87984

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylhexyl)-4-(4-ethylphenyl)-1-methylpiperazin-1-ium?
The IUPAC name of 1-(2,5-dimethylhexyl)-4-(4-ethylphenyl)-1-methylpiperazin-1-ium (CID 145129940) is 1-(2,5-dimethylhexyl)-4-(4-ethylphenyl)-1-methylpiperazin-1-ium.
What is the SMILES notation for 1-(2,5-dimethylhexyl)-4-(4-ethylphenyl)-1-methylpiperazin-1-ium?
The canonical SMILES for 1-(2,5-dimethylhexyl)-4-(4-ethylphenyl)-1-methylpiperazin-1-ium is CCc1ccc(N2CC[N+](C)(CC(C)CCC(C)C)CC2)cc1.
What is the InChIKey of 1-(2,5-dimethylhexyl)-4-(4-ethylphenyl)-1-methylpiperazin-1-ium?
The InChIKey is COXAVWMAYCNGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N2/c1-6-20-9-11-21(12-10-20)22-13-15-23(5,16-14-22)17-19(4)8-7-18(2)3/h9-12,18-19H,6-8,13-17H2,1-5H3/q+1.
What are the key properties of 1-(2,5-dimethylhexyl)-4-(4-ethylphenyl)-1-methylpiperazin-1-ium?
1-(2,5-dimethylhexyl)-4-(4-ethylphenyl)-1-methylpiperazin-1-ium has a molecular weight of 317.54 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylhexyl)-4-(4-ethylphenyl)-1-methylpiperazin-1-ium is sourced from PubChem (CID 145129940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).