3-(2,7-dichlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride

C18H18Cl3NS — CID 3047987

IUPAC3-(2,7-dichlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCC=C1c2cc(Cl)ccc2Sc2ccc(Cl)cc21.Cl
InChIInChI=1S/C18H17Cl2NS.ClH/c1-21(2)9-3-4-14-15-10-12(19)5-7-17(15)22-18-8-6-13(20)11-16(14)18;/h4-8,10-11H,3,9H2,1-2H3;1H
InChIKeyCUVMRUIWQBLBEX-UHFFFAOYSA-N
MW386.78 g/mol
LogP6.26
Rot. Bonds3

About 3-(2,7-dichlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride

3-(2,7-dichlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 3047987) has the molecular formula C18H18Cl3NS and a molecular weight of 386.78 g/mol. Its IUPAC name is 3-(2,7-dichlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(2,7-dichlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID3047987
Molecular FormulaC18H18Cl3NS
Molecular Weight386.78 g/mol
Exact Mass385.02
IUPAC Name3-(2,7-dichlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCC=C1c2cc(Cl)ccc2Sc2ccc(Cl)cc21.Cl
InChIInChI=1S/C18H17Cl2NS.ClH/c1-21(2)9-3-4-14-15-10-12(19)5-7-17(15)22-18-8-6-13(20)11-16(14)18;/h4-8,10-11H,3,9H2,1-2H3;1H
InChIKeyCUVMRUIWQBLBEX-UHFFFAOYSA-N
XLogP6.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.78
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(2,7-dichlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of 3-(2,7-dichlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride (CID 3047987) is 3-(2,7-dichlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-(2,7-dichlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-(2,7-dichlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CCC=C1c2cc(Cl)ccc2Sc2ccc(Cl)cc21.Cl.
What is the InChIKey of 3-(2,7-dichlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is CUVMRUIWQBLBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NS.ClH/c1-21(2)9-3-4-14-15-10-12(19)5-7-17(15)22-18-8-6-13(20)11-16(14)18;/h4-8,10-11H,3,9H2,1-2H3;1H.
What are the key properties of 3-(2,7-dichlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
3-(2,7-dichlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 386.78 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,7-dichlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 3047987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).