1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride

C23H28Cl2N2 — CID 171272103

IUPAC1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1c2ccccc2cc2ccccc12)N1CCNCC1.Cl.Cl
InChIInChI=1S/C23H26N2.2ClH/c1-17(2)15-22(25-13-11-24-12-14-25)23-20-9-5-3-7-18(20)16-19-8-4-6-10-21(19)23;;/h3-10,16,22,24H,1,11-15H2,2H3;2*1H/t22-;;/m0../s1
InChIKeyFVPPVGXAFJRLDP-IKXQUJFKSA-N
MW403.40 g/mol
LogP5.75
Rot. Bonds4

About 1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride

1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride (PubChem CID 171272103) has the molecular formula C23H28Cl2N2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride
PubChem CID171272103
Molecular FormulaC23H28Cl2N2
Molecular Weight403.40 g/mol
Exact Mass402.16
IUPAC Name1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1c2ccccc2cc2ccccc12)N1CCNCC1.Cl.Cl
InChIInChI=1S/C23H26N2.2ClH/c1-17(2)15-22(25-13-11-24-12-14-25)23-20-9-5-3-7-18(20)16-19-8-4-6-10-21(19)23;;/h3-10,16,22,24H,1,11-15H2,2H3;2*1H/t22-;;/m0../s1
InChIKeyFVPPVGXAFJRLDP-IKXQUJFKSA-N
XLogP5.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.75
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_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-anthracen-9-yl-2-fluoroethyl]piperazine;hydrochloride
CID 171181642
1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride
CID 171282917
1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride
CID 171307227
1-[(1R)-1-anthracen-9-ylpent-4-enyl]piperazine;dihydrochloride
CID 171284729
1-[(1S)-1-anthracen-9-ylpent-4-enyl]piperazine;dihydrochloride
CID 171272101
1-[(1S)-1-anthracen-9-yl-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302275
1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302274
1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride
CID 171284535
1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277543
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride
CID 171273875
1-[(1R)-3-methyl-1-(2,4,6-trimethylphenyl)but-3-enyl]piperazine
CID 171290602
1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171277623

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride (CID 171272103) is 1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride is C=C(C)C[C@@H](c1c2ccccc2cc2ccccc12)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride?
The InChIKey is FVPPVGXAFJRLDP-IKXQUJFKSA-N. The full InChI is InChI=1S/C23H26N2.2ClH/c1-17(2)15-22(25-13-11-24-12-14-25)23-20-9-5-3-7-18(20)16-19-8-4-6-10-21(19)23;;/h3-10,16,22,24H,1,11-15H2,2H3;2*1H/t22-;;/m0../s1.
What are the key properties of 1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride?
1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride has a molecular weight of 403.40 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171272103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).