1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride

C23H26Cl2N2 — CID 171297122

IUPAC1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride
SMILESCC[C@H](c1ccc2ccc3cccc4ccc1c2c34)N1CCNCC1.Cl.Cl
InChIInChI=1S/C23H24N2.2ClH/c1-2-21(25-14-12-24-13-15-25)19-10-8-18-7-6-16-4-3-5-17-9-11-20(19)23(18)22(16)17;;/h3-11,21,24H,2,12-15H2,1H3;2*1H/t21-;;/m1../s1
InChIKeyLZNMGRVUXWTOSI-GHVWMZMZSA-N
MW401.38 g/mol
LogP5.78
Rot. Bonds3

About 1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride

1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride (PubChem CID 171297122) has the molecular formula C23H26Cl2N2 and a molecular weight of 401.38 g/mol. Its IUPAC name is 1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride
PubChem CID171297122
Molecular FormulaC23H26Cl2N2
Molecular Weight401.38 g/mol
Exact Mass400.15
IUPAC Name1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride
SMILESCC[C@H](c1ccc2ccc3cccc4ccc1c2c34)N1CCNCC1.Cl.Cl
InChIInChI=1S/C23H24N2.2ClH/c1-2-21(25-14-12-24-13-15-25)19-10-8-18-7-6-16-4-3-5-17-9-11-20(19)23(18)22(16)17;;/h3-11,21,24H,2,12-15H2,1H3;2*1H/t21-;;/m1../s1
InChIKeyLZNMGRVUXWTOSI-GHVWMZMZSA-N
XLogP5.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.38
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine
CID 171182211
1-[(1S)-1-pyren-1-ylhexyl]piperazine
CID 171309801
1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride
CID 171284535
(3S)-3-piperazin-1-yl-3-pyren-1-ylpropanenitrile;dihydrochloride
CID 171306470
(3R)-3-piperazin-1-yl-3-pyren-1-ylpropan-1-ol
CID 171189386
1-[(S)-cyclopentyl(pyren-1-yl)methyl]piperazine;dihydrochloride
CID 171284515
4-[(1R)-1-piperazin-1-ylpropyl]-1H-indole;dihydrochloride
CID 171290393
1-[(1R)-1-(3-fluoro-2-methoxyphenyl)propyl]piperazine;dihydrochloride
CID 171287830
1-[(1R)-1-naphthalen-2-ylpropyl]piperazine;dihydrochloride
CID 171287508
1-[(1R)-1-(2,3-dimethylphenyl)propyl]piperazine
CID 96660511
1-[(1S)-1-(2,3-difluorophenyl)propyl]piperazine
CID 171164114
1-[(1R)-3-methyl-1-naphthalen-1-ylbutyl]piperazine;dihydrochloride
CID 171294063

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride (CID 171297122) is 1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride is CC[C@H](c1ccc2ccc3cccc4ccc1c2c34)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride?
The InChIKey is LZNMGRVUXWTOSI-GHVWMZMZSA-N. The full InChI is InChI=1S/C23H24N2.2ClH/c1-2-21(25-14-12-24-13-15-25)19-10-8-18-7-6-16-4-3-5-17-9-11-20(19)23(18)22(16)17;;/h3-11,21,24H,2,12-15H2,1H3;2*1H/t21-;;/m1../s1.
What are the key properties of 1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride?
1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride has a molecular weight of 401.38 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171297122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).