1-[(1S)-1-pyren-1-ylhexyl]piperazine

C26H30N2 — CID 171309801

IUPAC1-[(1S)-1-pyren-1-ylhexyl]piperazine
SMILESCCCCC[C@@H](c1ccc2ccc3cccc4ccc1c2c34)N1CCNCC1
InChIInChI=1S/C26H30N2/c1-2-3-4-8-24(28-17-15-27-16-18-28)22-13-11-21-10-9-19-6-5-7-20-12-14-23(22)26(21)25(19)20/h5-7,9-14,24,27H,2-4,8,15-18H2,1H3/t24-/m0/s1
InChIKeyHPQRGKZZTLNYCJ-DEOSSOPVSA-N
MW370.54 g/mol
LogP6.11
Rot. Bonds6

About 1-[(1S)-1-pyren-1-ylhexyl]piperazine

1-[(1S)-1-pyren-1-ylhexyl]piperazine (PubChem CID 171309801) has the molecular formula C26H30N2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-[(1S)-1-pyren-1-ylhexyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-pyren-1-ylhexyl]piperazine
PubChem CID171309801
Molecular FormulaC26H30N2
Molecular Weight370.54 g/mol
Exact Mass370.24
IUPAC Name1-[(1S)-1-pyren-1-ylhexyl]piperazine
SMILESCCCCC[C@@H](c1ccc2ccc3cccc4ccc1c2c34)N1CCNCC1
InChIInChI=1S/C26H30N2/c1-2-3-4-8-24(28-17-15-27-16-18-28)22-13-11-21-10-9-19-6-5-7-20-12-14-23(22)26(21)25(19)20/h5-7,9-14,24,27H,2-4,8,15-18H2,1H3/t24-/m0/s1
InChIKeyHPQRGKZZTLNYCJ-DEOSSOPVSA-N
XLogP6.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
(3R)-3-piperazin-1-yl-3-pyren-1-ylpropan-1-ol
CID 171189386
1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine
CID 171182211
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
4-[(1R)-1-piperazin-1-ylhexyl]-1H-indole
CID 171307823
1-[(1S)-1-(2,3-difluorophenyl)hexyl]piperazine
CID 171164132
1-[(1R)-1-(4-methylnaphthalen-1-yl)pentyl]piperazine
CID 171308015
3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
CID 171307509
1-[(1R)-1-(2-fluorophenyl)hexyl]piperazine
CID 171168263
2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307505
1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride
CID 171309076

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-pyren-1-ylhexyl]piperazine?
The IUPAC name of 1-[(1S)-1-pyren-1-ylhexyl]piperazine (CID 171309801) is 1-[(1S)-1-pyren-1-ylhexyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-pyren-1-ylhexyl]piperazine?
The canonical SMILES for 1-[(1S)-1-pyren-1-ylhexyl]piperazine is CCCCC[C@@H](c1ccc2ccc3cccc4ccc1c2c34)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-pyren-1-ylhexyl]piperazine?
The InChIKey is HPQRGKZZTLNYCJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H30N2/c1-2-3-4-8-24(28-17-15-27-16-18-28)22-13-11-21-10-9-19-6-5-7-20-12-14-23(22)26(21)25(19)20/h5-7,9-14,24,27H,2-4,8,15-18H2,1H3/t24-/m0/s1.
What are the key properties of 1-[(1S)-1-pyren-1-ylhexyl]piperazine?
1-[(1S)-1-pyren-1-ylhexyl]piperazine has a molecular weight of 370.54 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-pyren-1-ylhexyl]piperazine is sourced from PubChem (CID 171309801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).