4,5-dichlorothiophene-2-carboxylate;dodecylazanium

C17H29Cl2NO2S — CID 110190547

IUPAC4,5-dichlorothiophene-2-carboxylate;dodecylazanium
SMILESCCCCCCCCCCCC[NH3+].O=C([O-])c1cc(Cl)c(Cl)s1
InChIInChI=1S/C12H27N.C5H2Cl2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13;6-2-1-3(5(8)9)10-4(2)7/h2-13H2,1H3;1H,(H,8,9)
InChIKeyRMGSUXRLAGJBMG-UHFFFAOYSA-N
MW382.40 g/mol
LogP4.57
Rot. Bonds11

About 4,5-dichlorothiophene-2-carboxylate;dodecylazanium

4,5-dichlorothiophene-2-carboxylate;dodecylazanium (PubChem CID 110190547) has the molecular formula C17H29Cl2NO2S and a molecular weight of 382.40 g/mol. Its IUPAC name is 4,5-dichlorothiophene-2-carboxylate;dodecylazanium.

Molecular Properties

Compound Name4,5-dichlorothiophene-2-carboxylate;dodecylazanium
PubChem CID110190547
Molecular FormulaC17H29Cl2NO2S
Molecular Weight382.40 g/mol
Exact Mass381.13
IUPAC Name4,5-dichlorothiophene-2-carboxylate;dodecylazanium
SMILESCCCCCCCCCCCC[NH3+].O=C([O-])c1cc(Cl)c(Cl)s1
InChIInChI=1S/C12H27N.C5H2Cl2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13;6-2-1-3(5(8)9)10-4(2)7/h2-13H2,1H3;1H,(H,8,9)
InChIKeyRMGSUXRLAGJBMG-UHFFFAOYSA-N
XLogP4.57
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,5-dichlorothiophene-2-carboxylate;octylazanium
CID 110190536
octylazanium;carbonate
CID 141329834
4,5-dichloro-N-pentylthiophene-2-carboxamide
CID 110190675
4,5-dichlorothiophene-2-carboxylate;tris(2-hydroxyethyl)azanium
CID 110190523
dodecylazanium;2-hydroxyacetate
CID 19892967
nonylazanium;octadecanoate
CID 21217491
dodecylazanium;octadecanoate
CID 21217555
dodecylazanium;2-hydroxypropanoate
CID 53471559
1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one
CID 80531500
dodecylazanium;4-hexoxybenzoate
CID 141267494
butylazanium;oxalate
CID 19844195
tris(octadecylazanium);tribromide
CID 141071881

Frequently Asked Questions

What is the IUPAC name of 4,5-dichlorothiophene-2-carboxylate;dodecylazanium?
The IUPAC name of 4,5-dichlorothiophene-2-carboxylate;dodecylazanium (CID 110190547) is 4,5-dichlorothiophene-2-carboxylate;dodecylazanium.
What is the SMILES notation for 4,5-dichlorothiophene-2-carboxylate;dodecylazanium?
The canonical SMILES for 4,5-dichlorothiophene-2-carboxylate;dodecylazanium is CCCCCCCCCCCC[NH3+].O=C([O-])c1cc(Cl)c(Cl)s1.
What is the InChIKey of 4,5-dichlorothiophene-2-carboxylate;dodecylazanium?
The InChIKey is RMGSUXRLAGJBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C5H2Cl2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13;6-2-1-3(5(8)9)10-4(2)7/h2-13H2,1H3;1H,(H,8,9).
What are the key properties of 4,5-dichlorothiophene-2-carboxylate;dodecylazanium?
4,5-dichlorothiophene-2-carboxylate;dodecylazanium has a molecular weight of 382.40 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichlorothiophene-2-carboxylate;dodecylazanium is sourced from PubChem (CID 110190547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).