[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-decyl-dimethylazanium bromide

C28H39BrClNS — CID 24747730

IUPAC[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-decyl-dimethylazanium bromide
SMILESCCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-]
InChIInChI=1S/C28H39ClNS.BrH/c1-4-5-6-7-8-9-10-13-20-30(2,3)21-14-16-24-25-15-11-12-17-27(25)31-28-19-18-23(29)22-26(24)28;/h11-12,15-19,22H,4-10,13-14,20-21H2,1-3H3;1H/q+1;/p-1/b24-16-;
InChIKeyDXLHUHJKEMQMBH-PNNXLEGYSA-M
MW537.05 g/mol
LogP5.85
Rot. Bonds12

About [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-decyl-dimethylazanium bromide

[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-decyl-dimethylazanium bromide (PubChem CID 24747730) has the molecular formula C28H39BrClNS and a molecular weight of 537.05 g/mol. Its IUPAC name is [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-decyl-dimethylazanium bromide.

Molecular Properties

Compound Name[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-decyl-dimethylazanium bromide
PubChem CID24747730
Molecular FormulaC28H39BrClNS
Molecular Weight537.05 g/mol
Exact Mass535.17
IUPAC Name[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-decyl-dimethylazanium bromide
SMILESCCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-]
InChIInChI=1S/C28H39ClNS.BrH/c1-4-5-6-7-8-9-10-13-20-30(2,3)21-14-16-24-25-15-11-12-17-27(25)31-28-19-18-23(29)22-26(24)28;/h11-12,15-19,22H,4-10,13-14,20-21H2,1-3H3;1H/q+1;/p-1/b24-16-;
InChIKeyDXLHUHJKEMQMBH-PNNXLEGYSA-M
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.05
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-decyl-dimethylazanium bromide?
The IUPAC name of [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-decyl-dimethylazanium bromide (CID 24747730) is [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-decyl-dimethylazanium bromide.
What is the SMILES notation for [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-decyl-dimethylazanium bromide?
The canonical SMILES for [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-decyl-dimethylazanium bromide is CCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-].
What is the InChIKey of [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-decyl-dimethylazanium bromide?
The InChIKey is DXLHUHJKEMQMBH-PNNXLEGYSA-M. The full InChI is InChI=1S/C28H39ClNS.BrH/c1-4-5-6-7-8-9-10-13-20-30(2,3)21-14-16-24-25-15-11-12-17-27(25)31-28-19-18-23(29)22-26(24)28;/h11-12,15-19,22H,4-10,13-14,20-21H2,1-3H3;1H/q+1;/p-1/b24-16-;.
What are the key properties of [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-decyl-dimethylazanium bromide?
[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-decyl-dimethylazanium bromide has a molecular weight of 537.05 g/mol, XLogP of 5.85, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-decyl-dimethylazanium bromide is sourced from PubChem (CID 24747730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).