1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride

C24H32Cl2N2 — CID 171307227

IUPAC1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride
SMILESCCCCC[C@H](c1c2ccccc2cc2ccccc12)N1CCNCC1.Cl.Cl
InChIInChI=1S/C24H30N2.2ClH/c1-2-3-4-13-23(26-16-14-25-15-17-26)24-21-11-7-5-9-19(21)18-20-10-6-8-12-22(20)24;;/h5-12,18,23,25H,2-4,13-17H2,1H3;2*1H/t23-;;/m1../s1
InChIKeyVMGCGUQXXPKPSF-MQWQBNKOSA-N
MW419.44 g/mol
LogP6.36
Rot. Bonds6

About 1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride

1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride (PubChem CID 171307227) has the molecular formula C24H32Cl2N2 and a molecular weight of 419.44 g/mol. Its IUPAC name is 1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride
PubChem CID171307227
Molecular FormulaC24H32Cl2N2
Molecular Weight419.44 g/mol
Exact Mass418.19
IUPAC Name1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride
SMILESCCCCC[C@H](c1c2ccccc2cc2ccccc12)N1CCNCC1.Cl.Cl
InChIInChI=1S/C24H30N2.2ClH/c1-2-3-4-13-23(26-16-14-25-15-17-26)24-21-11-7-5-9-19(21)18-20-10-6-8-12-22(20)24;;/h5-12,18,23,25H,2-4,13-17H2,1H3;2*1H/t23-;;/m1../s1
InChIKeyVMGCGUQXXPKPSF-MQWQBNKOSA-N
XLogP6.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 56.36
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_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(2-ethoxynaphthalen-1-yl)hexyl]piperazine;dihydrochloride
CID 171309582
1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride
CID 171309540
1-[(1S)-1-anthracen-9-yl-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302275
1-[(1S)-1-piperazin-1-ylpentyl]naphthalen-2-ol
CID 171309511
1-[(1S)-1-anthracen-9-yl-2-fluoroethyl]piperazine;hydrochloride
CID 171181642
1-[(1S)-1-anthracen-9-ylpent-4-enyl]piperazine;dihydrochloride
CID 171272101
1-[(1R)-1-anthracen-9-ylpent-4-enyl]piperazine;dihydrochloride
CID 171284729
2-methyl-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole
CID 171307913
1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171272103
1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302274
1-[(1R)-1-naphthalen-2-ylpentyl]piperazine;dihydrochloride
CID 171307529
2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307505

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride (CID 171307227) is 1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride is CCCCC[C@H](c1c2ccccc2cc2ccccc12)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride?
The InChIKey is VMGCGUQXXPKPSF-MQWQBNKOSA-N. The full InChI is InChI=1S/C24H30N2.2ClH/c1-2-3-4-13-23(26-16-14-25-15-17-26)24-21-11-7-5-9-19(21)18-20-10-6-8-12-22(20)24;;/h5-12,18,23,25H,2-4,13-17H2,1H3;2*1H/t23-;;/m1../s1.
What are the key properties of 1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride?
1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride has a molecular weight of 419.44 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride is sourced from PubChem (CID 171307227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).