1-[(3E)-3-(3-methoxythioxanthen-9-ylidene)propyl]-4-methylpiperazine;dihydrochloride

C22H28Cl2N2OS — CID 6446690

IUPAC1-[(3E)-3-(3-methoxythioxanthen-9-ylidene)propyl]-4-methylpiperazine;dihydrochloride
SMILESCOc1ccc2c(c1)Sc1ccccc1/C2=C\CCN1CCN(C)CC1.Cl.Cl
InChIInChI=1S/C22H26N2OS.2ClH/c1-23-12-14-24(15-13-23)11-5-7-18-19-6-3-4-8-21(19)26-22-16-17(25-2)9-10-20(18)22;;/h3-4,6-10,16H,5,11-15H2,1-2H3;2*1H/b18-7+;;
InChIKeyUMFDOKHYNFURFT-LEEZJRHMSA-N
MW439.45 g/mol
LogP5.07
Rot. Bonds4

About 1-[(3E)-3-(3-methoxythioxanthen-9-ylidene)propyl]-4-methylpiperazine;dihydrochloride

1-[(3E)-3-(3-methoxythioxanthen-9-ylidene)propyl]-4-methylpiperazine;dihydrochloride (PubChem CID 6446690) has the molecular formula C22H28Cl2N2OS and a molecular weight of 439.45 g/mol. Its IUPAC name is 1-[(3E)-3-(3-methoxythioxanthen-9-ylidene)propyl]-4-methylpiperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(3E)-3-(3-methoxythioxanthen-9-ylidene)propyl]-4-methylpiperazine;dihydrochloride
PubChem CID6446690
Molecular FormulaC22H28Cl2N2OS
Molecular Weight439.45 g/mol
Exact Mass438.13
IUPAC Name1-[(3E)-3-(3-methoxythioxanthen-9-ylidene)propyl]-4-methylpiperazine;dihydrochloride
SMILESCOc1ccc2c(c1)Sc1ccccc1/C2=C\CCN1CCN(C)CC1.Cl.Cl
InChIInChI=1S/C22H26N2OS.2ClH/c1-23-12-14-24(15-13-23)11-5-7-18-19-6-3-4-8-21(19)26-22-16-17(25-2)9-10-20(18)22;;/h3-4,6-10,16H,5,11-15H2,1-2H3;2*1H/b18-7+;;
InChIKeyUMFDOKHYNFURFT-LEEZJRHMSA-N
XLogP5.07
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-(3-methoxythioxanthen-9-ylidene)propyl]-4-methylpiperazine;dihydrochloride?
The IUPAC name of 1-[(3E)-3-(3-methoxythioxanthen-9-ylidene)propyl]-4-methylpiperazine;dihydrochloride (CID 6446690) is 1-[(3E)-3-(3-methoxythioxanthen-9-ylidene)propyl]-4-methylpiperazine;dihydrochloride.
What is the SMILES notation for 1-[(3E)-3-(3-methoxythioxanthen-9-ylidene)propyl]-4-methylpiperazine;dihydrochloride?
The canonical SMILES for 1-[(3E)-3-(3-methoxythioxanthen-9-ylidene)propyl]-4-methylpiperazine;dihydrochloride is COc1ccc2c(c1)Sc1ccccc1/C2=C\CCN1CCN(C)CC1.Cl.Cl.
What is the InChIKey of 1-[(3E)-3-(3-methoxythioxanthen-9-ylidene)propyl]-4-methylpiperazine;dihydrochloride?
The InChIKey is UMFDOKHYNFURFT-LEEZJRHMSA-N. The full InChI is InChI=1S/C22H26N2OS.2ClH/c1-23-12-14-24(15-13-23)11-5-7-18-19-6-3-4-8-21(19)26-22-16-17(25-2)9-10-20(18)22;;/h3-4,6-10,16H,5,11-15H2,1-2H3;2*1H/b18-7+;;.
What are the key properties of 1-[(3E)-3-(3-methoxythioxanthen-9-ylidene)propyl]-4-methylpiperazine;dihydrochloride?
1-[(3E)-3-(3-methoxythioxanthen-9-ylidene)propyl]-4-methylpiperazine;dihydrochloride has a molecular weight of 439.45 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-(3-methoxythioxanthen-9-ylidene)propyl]-4-methylpiperazine;dihydrochloride is sourced from PubChem (CID 6446690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).