1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride

C23H30Cl2N2 — CID 171309540

IUPAC1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride
SMILESCCCC[C@@H](c1cc2ccccc2c2ccccc12)N1CCNCC1.Cl.Cl
InChIInChI=1S/C23H28N2.2ClH/c1-2-3-12-23(25-15-13-24-14-16-25)22-17-18-8-4-5-9-19(18)20-10-6-7-11-21(20)22;;/h4-11,17,23-24H,2-3,12-16H2,1H3;2*1H/t23-;;/m0../s1
InChIKeyJUFNBJUPDNMSHZ-IFUPQEAVSA-N
MW405.41 g/mol
LogP5.97
Rot. Bonds5

About 1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride

1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride (PubChem CID 171309540) has the molecular formula C23H30Cl2N2 and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride
PubChem CID171309540
Molecular FormulaC23H30Cl2N2
Molecular Weight405.41 g/mol
Exact Mass404.18
IUPAC Name1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride
SMILESCCCC[C@@H](c1cc2ccccc2c2ccccc12)N1CCNCC1.Cl.Cl
InChIInChI=1S/C23H28N2.2ClH/c1-2-3-12-23(25-15-13-24-14-16-25)22-17-18-8-4-5-9-19(18)20-10-6-7-11-21(20)22;;/h4-11,17,23-24H,2-3,12-16H2,1H3;2*1H/t23-;;/m0../s1
InChIKeyJUFNBJUPDNMSHZ-IFUPQEAVSA-N
XLogP5.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.41
LogP ≤ 55.97
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)-4-methyl-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride
CID 171310434
1-[(1S)-3-fluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride
CID 171167260
1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride
CID 171307227
4-[(1R)-1-piperazin-1-ylpentyl]naphthalen-1-ol;dihydrochloride
CID 171308012
1-[(1R)-1-(4-methylnaphthalen-1-yl)pentyl]piperazine
CID 171308015
1-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride
CID 171177676
1-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine
CID 171177675
1-[(1R)-1-naphthalen-2-ylpentyl]piperazine;dihydrochloride
CID 171307529
1-[(1S)-1-piperazin-1-ylpentyl]naphthalen-2-ol
CID 171309511
2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307505
1-[(1S)-1-[2-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309199
2-[(1R)-1-piperazin-1-ylpentyl]benzonitrile;dihydrochloride
CID 171307585

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride (CID 171309540) is 1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride is CCCC[C@@H](c1cc2ccccc2c2ccccc12)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride?
The InChIKey is JUFNBJUPDNMSHZ-IFUPQEAVSA-N. The full InChI is InChI=1S/C23H28N2.2ClH/c1-2-3-12-23(25-15-13-24-14-16-25)22-17-18-8-4-5-9-19(18)20-10-6-7-11-21(20)22;;/h4-11,17,23-24H,2-3,12-16H2,1H3;2*1H/t23-;;/m0../s1.
What are the key properties of 1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride?
1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride has a molecular weight of 405.41 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride is sourced from PubChem (CID 171309540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).