1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-enyl]piperazine;dihydrochloride

C18H30Cl2N2 — CID 171282351

IUPAC1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-enyl]piperazine;dihydrochloride
SMILESC=C[C@@H](c1c(C)c(C)c(C)c(C)c1C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H28N2.2ClH/c1-7-17(20-10-8-19-9-11-20)18-15(5)13(3)12(2)14(4)16(18)6;;/h7,17,19H,1,8-11H2,2-6H3;2*1H/t17-;;/m0../s1
InChIKeyUZHQXZORMRYKII-RMRYJAPISA-N
MW345.36 g/mol
LogP4.20
Rot. Bonds3

About 1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-enyl]piperazine;dihydrochloride

1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-enyl]piperazine;dihydrochloride (PubChem CID 171282351) has the molecular formula C18H30Cl2N2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-enyl]piperazine;dihydrochloride
PubChem CID171282351
Molecular FormulaC18H30Cl2N2
Molecular Weight345.36 g/mol
Exact Mass344.18
IUPAC Name1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-enyl]piperazine;dihydrochloride
SMILESC=C[C@@H](c1c(C)c(C)c(C)c(C)c1C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H28N2.2ClH/c1-7-17(20-10-8-19-9-11-20)18-15(5)13(3)12(2)14(4)16(18)6;;/h7,17,19H,1,8-11H2,2-6H3;2*1H/t17-;;/m0../s1
InChIKeyUZHQXZORMRYKII-RMRYJAPISA-N
XLogP4.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171282357
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171166634
1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine
CID 171282356
1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171166092
1-[(1R)-1-(2,3-dimethylphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171288426
3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171299879
1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride
CID 171169964
1-[(1R)-1-(5-methylfuran-2-yl)prop-2-enyl]piperazine;dihydrochloride
CID 171294318
3-methoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171284121
1-[(1R)-1-(4-methylsulfonylphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171285322
1-[(1R)-1-(2,3,5-trichloro-4-pyridinyl)prop-2-enyl]piperazine
CID 171290173
1-[(1R)-1-(4-chloro-2,6-difluorophenyl)prop-2-enyl]piperazine
CID 171172260

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-enyl]piperazine;dihydrochloride (CID 171282351) is 1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-enyl]piperazine;dihydrochloride is C=C[C@@H](c1c(C)c(C)c(C)c(C)c1C)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-enyl]piperazine;dihydrochloride?
The InChIKey is UZHQXZORMRYKII-RMRYJAPISA-N. The full InChI is InChI=1S/C18H28N2.2ClH/c1-7-17(20-10-8-19-9-11-20)18-15(5)13(3)12(2)14(4)16(18)6;;/h7,17,19H,1,8-11H2,2-6H3;2*1H/t17-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-enyl]piperazine;dihydrochloride has a molecular weight of 345.36 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171282351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).