1-[2-[butyl(2-hydroxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride

C23H31ClN2O2S — CID 54601123

IUPAC1-[2-[butyl(2-hydroxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
SMILESCCCCN(CCNc1ccc(C)c2sc3ccccc3c(=O)c12)CC(C)O.Cl
InChIInChI=1S/C23H30N2O2S.ClH/c1-4-5-13-25(15-17(3)26)14-12-24-19-11-10-16(2)23-21(19)22(27)18-8-6-7-9-20(18)28-23;/h6-11,17,24,26H,4-5,12-15H2,1-3H3;1H
InChIKeyJLIPHVPCIZAMKY-UHFFFAOYSA-N
MW435.03 g/mol
LogP5.04
Rot. Bonds9

About 1-[2-[butyl(2-hydroxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride

1-[2-[butyl(2-hydroxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride (PubChem CID 54601123) has the molecular formula C23H31ClN2O2S and a molecular weight of 435.03 g/mol. Its IUPAC name is 1-[2-[butyl(2-hydroxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[butyl(2-hydroxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
PubChem CID54601123
Molecular FormulaC23H31ClN2O2S
Molecular Weight435.03 g/mol
Exact Mass434.18
IUPAC Name1-[2-[butyl(2-hydroxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
SMILESCCCCN(CCNc1ccc(C)c2sc3ccccc3c(=O)c12)CC(C)O.Cl
InChIInChI=1S/C23H30N2O2S.ClH/c1-4-5-13-25(15-17(3)26)14-12-24-19-11-10-16(2)23-21(19)22(27)18-8-6-7-9-20(18)28-23;/h6-11,17,24,26H,4-5,12-15H2,1-3H3;1H
InChIKeyJLIPHVPCIZAMKY-UHFFFAOYSA-N
XLogP5.04
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.03
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[butyl(2-hydroxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride?
The IUPAC name of 1-[2-[butyl(2-hydroxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride (CID 54601123) is 1-[2-[butyl(2-hydroxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride.
What is the SMILES notation for 1-[2-[butyl(2-hydroxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride?
The canonical SMILES for 1-[2-[butyl(2-hydroxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride is CCCCN(CCNc1ccc(C)c2sc3ccccc3c(=O)c12)CC(C)O.Cl.
What is the InChIKey of 1-[2-[butyl(2-hydroxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride?
The InChIKey is JLIPHVPCIZAMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S.ClH/c1-4-5-13-25(15-17(3)26)14-12-24-19-11-10-16(2)23-21(19)22(27)18-8-6-7-9-20(18)28-23;/h6-11,17,24,26H,4-5,12-15H2,1-3H3;1H.
What are the key properties of 1-[2-[butyl(2-hydroxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride?
1-[2-[butyl(2-hydroxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride has a molecular weight of 435.03 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butyl(2-hydroxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride is sourced from PubChem (CID 54601123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).