2-[4-[(3Z)-3-(3-methoxythioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride

C23H30Cl2N2O2S — CID 6437929

IUPAC2-[4-[(3Z)-3-(3-methoxythioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride
SMILESCOc1ccc2c(c1)Sc1ccccc1/C2=C/CCN1CCN(CCO)CC1.Cl.Cl
InChIInChI=1S/C23H28N2O2S.2ClH/c1-27-18-8-9-21-19(20-5-2-3-7-22(20)28-23(21)17-18)6-4-10-24-11-13-25(14-12-24)15-16-26;;/h2-3,5-9,17,26H,4,10-16H2,1H3;2*1H/b19-6-;;
InChIKeyWMPOQBVJQZWVBU-HQRUICKWSA-N
MW469.48 g/mol
LogP4.44
Rot. Bonds6

About 2-[4-[(3Z)-3-(3-methoxythioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride

2-[4-[(3Z)-3-(3-methoxythioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride (PubChem CID 6437929) has the molecular formula C23H30Cl2N2O2S and a molecular weight of 469.48 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-(3-methoxythioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[4-[(3Z)-3-(3-methoxythioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride
PubChem CID6437929
Molecular FormulaC23H30Cl2N2O2S
Molecular Weight469.48 g/mol
Exact Mass468.14
IUPAC Name2-[4-[(3Z)-3-(3-methoxythioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride
SMILESCOc1ccc2c(c1)Sc1ccccc1/C2=C/CCN1CCN(CCO)CC1.Cl.Cl
InChIInChI=1S/C23H28N2O2S.2ClH/c1-27-18-8-9-21-19(20-5-2-3-7-22(20)28-23(21)17-18)6-4-10-24-11-13-25(14-12-24)15-16-26;;/h2-3,5-9,17,26H,4,10-16H2,1H3;2*1H/b19-6-;;
InChIKeyWMPOQBVJQZWVBU-HQRUICKWSA-N
XLogP4.44
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[4-[(3Z)-3-(3-methoxythioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride?
The IUPAC name of 2-[4-[(3Z)-3-(3-methoxythioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride (CID 6437929) is 2-[4-[(3Z)-3-(3-methoxythioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride.
What is the SMILES notation for 2-[4-[(3Z)-3-(3-methoxythioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride?
The canonical SMILES for 2-[4-[(3Z)-3-(3-methoxythioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride is COc1ccc2c(c1)Sc1ccccc1/C2=C/CCN1CCN(CCO)CC1.Cl.Cl.
What is the InChIKey of 2-[4-[(3Z)-3-(3-methoxythioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride?
The InChIKey is WMPOQBVJQZWVBU-HQRUICKWSA-N. The full InChI is InChI=1S/C23H28N2O2S.2ClH/c1-27-18-8-9-21-19(20-5-2-3-7-22(20)28-23(21)17-18)6-4-10-24-11-13-25(14-12-24)15-16-26;;/h2-3,5-9,17,26H,4,10-16H2,1H3;2*1H/b19-6-;;.
What are the key properties of 2-[4-[(3Z)-3-(3-methoxythioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride?
2-[4-[(3Z)-3-(3-methoxythioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride has a molecular weight of 469.48 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3Z)-3-(3-methoxythioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride is sourced from PubChem (CID 6437929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).