(3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine;hydrochloride

C25H26ClNOS — CID 6444973

IUPAC(3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine;hydrochloride
SMILESCN(C)CC/C=C1\c2ccccc2Sc2ccc(OCc3ccccc3)cc21.Cl
InChIInChI=1S/C25H25NOS.ClH/c1-26(2)16-8-12-21-22-11-6-7-13-24(22)28-25-15-14-20(17-23(21)25)27-18-19-9-4-3-5-10-19;/h3-7,9-15,17H,8,16,18H2,1-2H3;1H/b21-12+;
InChIKeyHIHNWPSWQWMJIH-BFVDCFMLSA-N
MW424.01 g/mol
LogP6.54
Rot. Bonds6

About (3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine;hydrochloride

(3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine;hydrochloride (PubChem CID 6444973) has the molecular formula C25H26ClNOS and a molecular weight of 424.01 g/mol. Its IUPAC name is (3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine;hydrochloride
PubChem CID6444973
Molecular FormulaC25H26ClNOS
Molecular Weight424.01 g/mol
Exact Mass423.14
IUPAC Name(3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine;hydrochloride
SMILESCN(C)CC/C=C1\c2ccccc2Sc2ccc(OCc3ccccc3)cc21.Cl
InChIInChI=1S/C25H25NOS.ClH/c1-26(2)16-8-12-21-22-11-6-7-13-24(22)28-25-15-14-20(17-23(21)25)27-18-19-9-4-3-5-10-19;/h3-7,9-15,17H,8,16,18H2,1-2H3;1H/b21-12+;
InChIKeyHIHNWPSWQWMJIH-BFVDCFMLSA-N
XLogP6.54
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.01
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Piperidine, 4-(6-ethoxy-1-methoxy-9H-thioxanthen-9-ylidene)-1-methyl-
CID 10287037
Meprotixol
CID 71195
Thioxanthene, 2-methoxy-9-(3-(dimethylamino)propylidene)-, hydrochloride, (E)-
CID 6446686
Thioxanthen-9-one, 2-(3-(dimethylamino)propoxy)-, hydrochloride, hydrate
CID 208151
DIBENZO(b,f)THIEPIN, 7-(2-(DIMETHYLAMINO)ETHOXY)-11-ETHYL-10-PHENYL-
CID 55407
Thioxanthen-9-ol, 9-(3-(dimethylamino)propyl)-2-((p-methoxybenzyl)oxy)-
CID 208153
Thioxanthen-9-ol, 2-(benzyloxy)-9-(3-(dimethylamino)propyl)-
CID 214057
Triethylamine, 2-((9-benzylidenethioxanthen-2-yl)oxy)-, hydrochloride
CID 6444970
Thioxanthene-delta(sup 9,gamma)-propylamine, N,N-dimethyl-2-((p-methylbenzyl)oxy)-, fumarate,hydrate (2:2:1)
CID 6444975
Thioxanthene, 2-methoxy-9-(3-(dimethylamino)propylidene)-, hydrochloride, (Z)-
CID 6446687
Thioxanthene, 2-methoxy-9-(3-(methylamino)propylidene)-, hydrochloride
CID 6446688
Morpholine, 4-(3-(2-methoxythioxanthen-9-yl)propyl)-, hydrochloride
CID 24840289

Frequently Asked Questions

What is the IUPAC name of (3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine;hydrochloride?
The IUPAC name of (3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine;hydrochloride (CID 6444973) is (3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine;hydrochloride.
What is the SMILES notation for (3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine;hydrochloride?
The canonical SMILES for (3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine;hydrochloride is CN(C)CC/C=C1\c2ccccc2Sc2ccc(OCc3ccccc3)cc21.Cl.
What is the InChIKey of (3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine;hydrochloride?
The InChIKey is HIHNWPSWQWMJIH-BFVDCFMLSA-N. The full InChI is InChI=1S/C25H25NOS.ClH/c1-26(2)16-8-12-21-22-11-6-7-13-24(22)28-25-15-14-20(17-23(21)25)27-18-19-9-4-3-5-10-19;/h3-7,9-15,17H,8,16,18H2,1-2H3;1H/b21-12+;.
What are the key properties of (3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine;hydrochloride?
(3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine;hydrochloride has a molecular weight of 424.01 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine;hydrochloride is sourced from PubChem (CID 6444973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).