triethyl-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]azanium

C23H30NS+ — CID 59429286

IUPACtriethyl-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]azanium
SMILESCC[N+](CC)(CC)CC/C=C1/c2ccccc2Sc2ccc(C)cc21
InChIInChI=1S/C23H30NS/c1-5-24(6-2,7-3)16-10-12-19-20-11-8-9-13-22(20)25-23-15-14-18(4)17-21(19)23/h8-9,11-15,17H,5-7,10,16H2,1-4H3/q+1/b19-12-
InChIKeyDJZZINCJWLEQMN-UNOMPAQXSA-N
MW352.57 g/mol
LogP6.16
Rot. Bonds6

About triethyl-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]azanium

triethyl-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]azanium (PubChem CID 59429286) has the molecular formula C23H30NS+ and a molecular weight of 352.57 g/mol. Its IUPAC name is triethyl-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]azanium.

Molecular Properties

Compound Nametriethyl-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]azanium
PubChem CID59429286
Molecular FormulaC23H30NS+
Molecular Weight352.57 g/mol
Exact Mass352.21
IUPAC Nametriethyl-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]azanium
SMILESCC[N+](CC)(CC)CC/C=C1/c2ccccc2Sc2ccc(C)cc21
InChIInChI=1S/C23H30NS/c1-5-24(6-2,7-3)16-10-12-19-20-11-8-9-13-22(20)25-23-15-14-18(4)17-21(19)23/h8-9,11-15,17H,5-7,10,16H2,1-4H3/q+1/b19-12-
InChIKeyDJZZINCJWLEQMN-UNOMPAQXSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.57
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze triethyl-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of triethyl-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]azanium?
The IUPAC name of triethyl-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]azanium (CID 59429286) is triethyl-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]azanium.
What is the SMILES notation for triethyl-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]azanium?
The canonical SMILES for triethyl-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]azanium is CC[N+](CC)(CC)CC/C=C1/c2ccccc2Sc2ccc(C)cc21.
What is the InChIKey of triethyl-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]azanium?
The InChIKey is DJZZINCJWLEQMN-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H30NS/c1-5-24(6-2,7-3)16-10-12-19-20-11-8-9-13-22(20)25-23-15-14-18(4)17-21(19)23/h8-9,11-15,17H,5-7,10,16H2,1-4H3/q+1/b19-12-.
What are the key properties of triethyl-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]azanium?
triethyl-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]azanium has a molecular weight of 352.57 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]azanium is sourced from PubChem (CID 59429286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).