pentyl 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate

C11H14Cl3N2O2+ — CID 6995369

IUPACpentyl 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
SMILESCCCCCOC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C11H13Cl3N2O2/c1-2-3-4-5-18-11(17)9-6(12)8(15)7(13)10(14)16-9/h2-5H2,1H3,(H2,15,16)/p+1
InChIKeyKQYCKQCWZBLLBP-UHFFFAOYSA-O
MW312.60 g/mol
LogP3.39
Rot. Bonds5

About pentyl 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate

pentyl 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate (PubChem CID 6995369) has the molecular formula C11H14Cl3N2O2+ and a molecular weight of 312.60 g/mol. Its IUPAC name is pentyl 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namepentyl 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
PubChem CID6995369
Molecular FormulaC11H14Cl3N2O2+
Molecular Weight312.60 g/mol
Exact Mass311.01
IUPAC Namepentyl 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
SMILESCCCCCOC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C11H13Cl3N2O2/c1-2-3-4-5-18-11(17)9-6(12)8(15)7(13)10(14)16-9/h2-5H2,1H3,(H2,15,16)/p+1
InChIKeyKQYCKQCWZBLLBP-UHFFFAOYSA-O
XLogP3.39
TPSA66.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.60
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 91732266
octyl 3-amino-4,5-dichlorobenzoate
CID 63446891
[2-(cyclopentylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
CID 7633894
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
pentyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382710
nonyl 2-amino-3-chlorobenzoate
CID 115547766
hexyl 2-amino-5-chlorobenzoate
CID 63447328
octadecyl 2,3,5-trichloro-6-hydroxybenzoate
CID 19774826
decyl 3,5-diaminobenzoate
CID 22501528
heptyl 2,5-dichloropyridine-4-carboxylate
CID 114929183
diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 101318094

Frequently Asked Questions

What is the IUPAC name of pentyl 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
The IUPAC name of pentyl 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate (CID 6995369) is pentyl 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate.
What is the SMILES notation for pentyl 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
The canonical SMILES for pentyl 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate is CCCCCOC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl.
What is the InChIKey of pentyl 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
The InChIKey is KQYCKQCWZBLLBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13Cl3N2O2/c1-2-3-4-5-18-11(17)9-6(12)8(15)7(13)10(14)16-9/h2-5H2,1H3,(H2,15,16)/p+1.
What are the key properties of pentyl 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
pentyl 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate has a molecular weight of 312.60 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate is sourced from PubChem (CID 6995369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).