N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine;2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride

C38H55ClF3N3OS2 — CID 121414970

IUPACN,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine;2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride
SMILESCCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1.CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl
InChIInChI=1S/C20H35NOS.C18H19F3N2S.ClH/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3;1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21;/h11-14,16-17,20-22H,5-10,15H2,1-4H3;3-4,6-9,12H,5,10-11H2,1-2H3;1H
InChIKeyRKDWUZBSWGODOE-UHFFFAOYSA-N
MW726.46 g/mol
LogP11.24
Rot. Bonds16

About N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine;2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride

N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine;2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride (PubChem CID 121414970) has the molecular formula C38H55ClF3N3OS2 and a molecular weight of 726.46 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine;2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine;2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride
PubChem CID121414970
Molecular FormulaC38H55ClF3N3OS2
Molecular Weight726.46 g/mol
Exact Mass725.34
IUPAC NameN,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine;2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride
SMILESCCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1.CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl
InChIInChI=1S/C20H35NOS.C18H19F3N2S.ClH/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3;1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21;/h11-14,16-17,20-22H,5-10,15H2,1-4H3;3-4,6-9,12H,5,10-11H2,1-2H3;1H
InChIKeyRKDWUZBSWGODOE-UHFFFAOYSA-N
XLogP11.24
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.46
LogP ≤ 511.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine;2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride?
The IUPAC name of N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine;2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride (CID 121414970) is N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine;2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine;2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride?
The canonical SMILES for N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine;2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride is CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1.CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl.
What is the InChIKey of N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine;2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride?
The InChIKey is RKDWUZBSWGODOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NOS.C18H19F3N2S.ClH/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3;1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21;/h11-14,16-17,20-22H,5-10,15H2,1-4H3;3-4,6-9,12H,5,10-11H2,1-2H3;1H.
What are the key properties of N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine;2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride?
N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine;2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride has a molecular weight of 726.46 g/mol, XLogP of 11.24, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine;2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 121414970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).