1-[(1S)-4-methyl-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride

C24H32Cl2N2 — CID 171310434

IUPAC1-[(1S)-4-methyl-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride
SMILESCC(C)CC[C@@H](c1cc2ccccc2c2ccccc12)N1CCNCC1.Cl.Cl
InChIInChI=1S/C24H30N2.2ClH/c1-18(2)11-12-24(26-15-13-25-14-16-26)23-17-19-7-3-4-8-20(19)21-9-5-6-10-22(21)23;;/h3-10,17-18,24-25H,11-16H2,1-2H3;2*1H/t24-;;/m0../s1
InChIKeyXNBSMDWKXONCAH-ASMAMLKCSA-N
MW419.44 g/mol
LogP6.22
Rot. Bonds5

About 1-[(1S)-4-methyl-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride

1-[(1S)-4-methyl-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride (PubChem CID 171310434) has the molecular formula C24H32Cl2N2 and a molecular weight of 419.44 g/mol. Its IUPAC name is 1-[(1S)-4-methyl-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-4-methyl-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride
PubChem CID171310434
Molecular FormulaC24H32Cl2N2
Molecular Weight419.44 g/mol
Exact Mass418.19
IUPAC Name1-[(1S)-4-methyl-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride
SMILESCC(C)CC[C@@H](c1cc2ccccc2c2ccccc12)N1CCNCC1.Cl.Cl
InChIInChI=1S/C24H30N2.2ClH/c1-18(2)11-12-24(26-15-13-25-14-16-26)23-17-19-7-3-4-8-20(19)21-9-5-6-10-22(21)23;;/h3-10,17-18,24-25H,11-16H2,1-2H3;2*1H/t24-;;/m0../s1
InChIKeyXNBSMDWKXONCAH-ASMAMLKCSA-N
XLogP6.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 56.22
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)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride
CID 171309540
1-[(1S)-3-fluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride
CID 171167260
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-(4-methoxynaphthalen-1-yl)-4-methylpentyl]piperazine;dihydrochloride
CID 171311328
2-chloro-3-[(1R)-4-methyl-1-piperazin-1-ylpentyl]quinoline
CID 171311279
1-[(1S)-1-(2-chlorophenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310400
1-[(1R)-1-(2-chlorophenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171311166
3-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-1H-indole
CID 171310601
1-[(1S)-1-(2-bromophenyl)-4-methylpentyl]piperazine
CID 171309839
1-[(1R)-3-methyl-1-naphthalen-1-ylbutyl]piperazine;dihydrochloride
CID 171294063
1-[(1S)-1-anthracen-9-yl-2-fluoroethyl]piperazine;hydrochloride
CID 171181642

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4-methyl-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-4-methyl-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride (CID 171310434) is 1-[(1S)-4-methyl-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-4-methyl-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-4-methyl-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride is CC(C)CC[C@@H](c1cc2ccccc2c2ccccc12)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-4-methyl-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride?
The InChIKey is XNBSMDWKXONCAH-ASMAMLKCSA-N. The full InChI is InChI=1S/C24H30N2.2ClH/c1-18(2)11-12-24(26-15-13-25-14-16-26)23-17-19-7-3-4-8-20(19)21-9-5-6-10-22(21)23;;/h3-10,17-18,24-25H,11-16H2,1-2H3;2*1H/t24-;;/m0../s1.
What are the key properties of 1-[(1S)-4-methyl-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride?
1-[(1S)-4-methyl-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride has a molecular weight of 419.44 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4-methyl-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride is sourced from PubChem (CID 171310434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).