1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride

C25H28Cl2N2 — CID 171284535

IUPAC1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccc2ccc3cccc4ccc1c2c34)N1CCNCC1.Cl.Cl
InChIInChI=1S/C25H26N2.2ClH/c1-17(2)16-23(27-14-12-26-13-15-27)21-10-8-20-7-6-18-4-3-5-19-9-11-22(21)25(20)24(18)19;;/h3-11,23,26H,1,12-16H2,2H3;2*1H/t23-;;/m0../s1
InChIKeyRIRISQCACUZRCJ-IFUPQEAVSA-N
MW427.42 g/mol
LogP6.34
Rot. Bonds4

About 1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride

1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride (PubChem CID 171284535) has the molecular formula C25H28Cl2N2 and a molecular weight of 427.42 g/mol. Its IUPAC name is 1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride
PubChem CID171284535
Molecular FormulaC25H28Cl2N2
Molecular Weight427.42 g/mol
Exact Mass426.16
IUPAC Name1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccc2ccc3cccc4ccc1c2c34)N1CCNCC1.Cl.Cl
InChIInChI=1S/C25H26N2.2ClH/c1-17(2)16-23(27-14-12-26-13-15-27)21-10-8-20-7-6-18-4-3-5-19-9-11-22(21)25(20)24(18)19;;/h3-11,23,26H,1,12-16H2,2H3;2*1H/t23-;;/m0../s1
InChIKeyRIRISQCACUZRCJ-IFUPQEAVSA-N
XLogP6.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride
CID 171297122
1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine
CID 171182211
(3R)-3-piperazin-1-yl-3-pyren-1-ylpropan-1-ol
CID 171189386
(3S)-3-piperazin-1-yl-3-pyren-1-ylpropanenitrile;dihydrochloride
CID 171306470
1-[(1S)-1-pyren-1-ylhexyl]piperazine
CID 171309801
1-[(1R)-1-(2,3-dimethylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171288458
1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171272103
1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride
CID 171282917
1-[(1S)-1-(2,4-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171273180
1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171277623
4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]quinoline
CID 171297275
1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171289876

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride (CID 171284535) is 1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride is C=C(C)C[C@@H](c1ccc2ccc3cccc4ccc1c2c34)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride?
The InChIKey is RIRISQCACUZRCJ-IFUPQEAVSA-N. The full InChI is InChI=1S/C25H26N2.2ClH/c1-17(2)16-23(27-14-12-26-13-15-27)21-10-8-20-7-6-18-4-3-5-19-9-11-22(21)25(20)24(18)19;;/h3-11,23,26H,1,12-16H2,2H3;2*1H/t23-;;/m0../s1.
What are the key properties of 1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride?
1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride has a molecular weight of 427.42 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171284535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).