N-propyl-3-[9-[3-(propylamino)propyl]thioxanthen-9-yl]propan-1-amine;dihydrochloride

C25H38Cl2N2S — CID 3063871

IUPACN-propyl-3-[9-[3-(propylamino)propyl]thioxanthen-9-yl]propan-1-amine;dihydrochloride
SMILESCCCNCCCC1(CCCNCCC)c2ccccc2Sc2ccccc21.Cl.Cl
InChIInChI=1S/C25H36N2S.2ClH/c1-3-17-26-19-9-15-25(16-10-20-27-18-4-2)21-11-5-7-13-23(21)28-24-14-8-6-12-22(24)25;;/h5-8,11-14,26-27H,3-4,9-10,15-20H2,1-2H3;2*1H
InChIKeyMRHNEUMPXKXPFW-UHFFFAOYSA-N
MW469.57 g/mol
LogP6.84
Rot. Bonds12

About N-propyl-3-[9-[3-(propylamino)propyl]thioxanthen-9-yl]propan-1-amine;dihydrochloride

N-propyl-3-[9-[3-(propylamino)propyl]thioxanthen-9-yl]propan-1-amine;dihydrochloride (PubChem CID 3063871) has the molecular formula C25H38Cl2N2S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-propyl-3-[9-[3-(propylamino)propyl]thioxanthen-9-yl]propan-1-amine;dihydrochloride.

Molecular Properties

Compound NameN-propyl-3-[9-[3-(propylamino)propyl]thioxanthen-9-yl]propan-1-amine;dihydrochloride
PubChem CID3063871
Molecular FormulaC25H38Cl2N2S
Molecular Weight469.57 g/mol
Exact Mass468.21
IUPAC NameN-propyl-3-[9-[3-(propylamino)propyl]thioxanthen-9-yl]propan-1-amine;dihydrochloride
SMILESCCCNCCCC1(CCCNCCC)c2ccccc2Sc2ccccc21.Cl.Cl
InChIInChI=1S/C25H36N2S.2ClH/c1-3-17-26-19-9-15-25(16-10-20-27-18-4-2)21-11-5-7-13-23(21)28-24-14-8-6-12-22(24)25;;/h5-8,11-14,26-27H,3-4,9-10,15-20H2,1-2H3;2*1H
InChIKeyMRHNEUMPXKXPFW-UHFFFAOYSA-N
XLogP6.84
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propyl-3-[9-[3-(propylamino)propyl]thioxanthen-9-yl]propan-1-amine;dihydrochloride?
The IUPAC name of N-propyl-3-[9-[3-(propylamino)propyl]thioxanthen-9-yl]propan-1-amine;dihydrochloride (CID 3063871) is N-propyl-3-[9-[3-(propylamino)propyl]thioxanthen-9-yl]propan-1-amine;dihydrochloride.
What is the SMILES notation for N-propyl-3-[9-[3-(propylamino)propyl]thioxanthen-9-yl]propan-1-amine;dihydrochloride?
The canonical SMILES for N-propyl-3-[9-[3-(propylamino)propyl]thioxanthen-9-yl]propan-1-amine;dihydrochloride is CCCNCCCC1(CCCNCCC)c2ccccc2Sc2ccccc21.Cl.Cl.
What is the InChIKey of N-propyl-3-[9-[3-(propylamino)propyl]thioxanthen-9-yl]propan-1-amine;dihydrochloride?
The InChIKey is MRHNEUMPXKXPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2S.2ClH/c1-3-17-26-19-9-15-25(16-10-20-27-18-4-2)21-11-5-7-13-23(21)28-24-14-8-6-12-22(24)25;;/h5-8,11-14,26-27H,3-4,9-10,15-20H2,1-2H3;2*1H.
What are the key properties of N-propyl-3-[9-[3-(propylamino)propyl]thioxanthen-9-yl]propan-1-amine;dihydrochloride?
N-propyl-3-[9-[3-(propylamino)propyl]thioxanthen-9-yl]propan-1-amine;dihydrochloride has a molecular weight of 469.57 g/mol, XLogP of 6.84, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-3-[9-[3-(propylamino)propyl]thioxanthen-9-yl]propan-1-amine;dihydrochloride is sourced from PubChem (CID 3063871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).