bis(furan-2-ylmethyl)-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium

C18H16Cl3N2O3+ — CID 8840703

IUPACbis(furan-2-ylmethyl)-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium
SMILESO=C(C[NH+](Cc1ccco1)Cc1ccco1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H15Cl3N2O3/c19-14-7-16(21)17(8-15(14)20)22-18(24)11-23(9-12-3-1-5-25-12)10-13-4-2-6-26-13/h1-8H,9-11H2,(H,22,24)/p+1
InChIKeyPKCUNKCKAAPTPV-UHFFFAOYSA-O
MW414.70 g/mol
LogP4.06
Rot. Bonds7

About bis(furan-2-ylmethyl)-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium

bis(furan-2-ylmethyl)-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium (PubChem CID 8840703) has the molecular formula C18H16Cl3N2O3+ and a molecular weight of 414.70 g/mol. Its IUPAC name is bis(furan-2-ylmethyl)-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium.

Molecular Properties

Compound Namebis(furan-2-ylmethyl)-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium
PubChem CID8840703
Molecular FormulaC18H16Cl3N2O3+
Molecular Weight414.70 g/mol
Exact Mass413.02
IUPAC Namebis(furan-2-ylmethyl)-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium
SMILESO=C(C[NH+](Cc1ccco1)Cc1ccco1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H15Cl3N2O3/c19-14-7-16(21)17(8-15(14)20)22-18(24)11-23(9-12-3-1-5-25-12)10-13-4-2-6-26-13/h1-8H,9-11H2,(H,22,24)/p+1
InChIKeyPKCUNKCKAAPTPV-UHFFFAOYSA-O
XLogP4.06
TPSA59.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.70
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-difluoroanilino)-2-oxoethyl]-bis(furan-2-ylmethyl)azanium
CID 8841313
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-(furan-2-ylmethyl)-(thiophen-2-ylmethyl)azanium
CID 8678016
[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-bis(furan-2-ylmethyl)azanium
CID 8841120
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-bis(furan-2-ylmethyl)azanium
CID 8841698
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 9333255
furan-2-ylmethyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium
CID 8677699
2-[bis(furan-2-ylmethyl)amino]-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 24568125
[2-(4-ethoxyanilino)-2-oxoethyl]-bis(furan-2-ylmethyl)azanium
CID 8841127
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-bis(furan-2-ylmethyl)azanium
CID 8841411
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 8620722
N-(5-bromo-2-chlorophenyl)-3-(furan-2-yl)propanamide
CID 62909114
[2-(4-carbamoylanilino)-2-oxoethyl]-(furan-2-ylmethyl)-(thiophen-2-ylmethyl)azanium
CID 8677797

Frequently Asked Questions

What is the IUPAC name of bis(furan-2-ylmethyl)-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium?
The IUPAC name of bis(furan-2-ylmethyl)-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium (CID 8840703) is bis(furan-2-ylmethyl)-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium.
What is the SMILES notation for bis(furan-2-ylmethyl)-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium?
The canonical SMILES for bis(furan-2-ylmethyl)-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium is O=C(C[NH+](Cc1ccco1)Cc1ccco1)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of bis(furan-2-ylmethyl)-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium?
The InChIKey is PKCUNKCKAAPTPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15Cl3N2O3/c19-14-7-16(21)17(8-15(14)20)22-18(24)11-23(9-12-3-1-5-25-12)10-13-4-2-6-26-13/h1-8H,9-11H2,(H,22,24)/p+1.
What are the key properties of bis(furan-2-ylmethyl)-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium?
bis(furan-2-ylmethyl)-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium has a molecular weight of 414.70 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(furan-2-ylmethyl)-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium is sourced from PubChem (CID 8840703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).