[1-(4-carboxy-1-bicyclo[2.2.2]octanyl)-2-(trifluoromethyl)azet-1-ium-3-carbonyl]-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hex-1-enylidene)azanium

C31H29ClF6N2O4+2 — CID 123884563

IUPAC[1-(4-carboxy-1-bicyclo[2.2.2]octanyl)-2-(trifluoromethyl)azet-1-ium-3-carbonyl]-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hex-1-enylidene)azanium
SMILESCC1(C)C2=C/C(=[N+](\CC(=O)c3c(Cl)cccc3C(F)(F)F)C(=O)C3=C[N+](C45CCC(C(=O)O)(CC4)CC5)=C3C(F)(F)F)CC21
InChIInChI=1S/C31H28ClF6N2O4/c1-27(2)19-12-16(13-20(19)27)39(15-22(41)23-18(30(33,34)35)4-3-5-21(23)32)25(42)17-14-40(24(17)31(36,37)38)29-9-6-28(7-10-29,8-11-29)26(43)44/h3-5,12,14,20H,6-11,13,15H2,1-2H3/q+1/p+1/b39-16-
InChIKeyNWKCHERRLJUHGO-RIDPHKLGSA-O
MW643.02 g/mol
LogP6.60
Rot. Bonds6

About [1-(4-carboxy-1-bicyclo[2.2.2]octanyl)-2-(trifluoromethyl)azet-1-ium-3-carbonyl]-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hex-1-enylidene)azanium

[1-(4-carboxy-1-bicyclo[2.2.2]octanyl)-2-(trifluoromethyl)azet-1-ium-3-carbonyl]-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hex-1-enylidene)azanium (PubChem CID 123884563) has the molecular formula C31H29ClF6N2O4+2 and a molecular weight of 643.02 g/mol. Its IUPAC name is [1-(4-carboxy-1-bicyclo[2.2.2]octanyl)-2-(trifluoromethyl)azet-1-ium-3-carbonyl]-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hex-1-enylidene)azanium.

Molecular Properties

Compound Name[1-(4-carboxy-1-bicyclo[2.2.2]octanyl)-2-(trifluoromethyl)azet-1-ium-3-carbonyl]-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hex-1-enylidene)azanium
PubChem CID123884563
Molecular FormulaC31H29ClF6N2O4+2
Molecular Weight643.02 g/mol
Exact Mass642.17
IUPAC Name[1-(4-carboxy-1-bicyclo[2.2.2]octanyl)-2-(trifluoromethyl)azet-1-ium-3-carbonyl]-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hex-1-enylidene)azanium
SMILESCC1(C)C2=C/C(=[N+](\CC(=O)c3c(Cl)cccc3C(F)(F)F)C(=O)C3=C[N+](C45CCC(C(=O)O)(CC4)CC5)=C3C(F)(F)F)CC21
InChIInChI=1S/C31H28ClF6N2O4/c1-27(2)19-12-16(13-20(19)27)39(15-22(41)23-18(30(33,34)35)4-3-5-21(23)32)25(42)17-14-40(24(17)31(36,37)38)29-9-6-28(7-10-29,8-11-29)26(43)44/h3-5,12,14,20H,6-11,13,15H2,1-2H3/q+1/p+1/b39-16-
InChIKeyNWKCHERRLJUHGO-RIDPHKLGSA-O
XLogP6.60
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.02
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [1-(4-carboxy-1-bicyclo[2.2.2]octanyl)-2-(trifluoromethyl)azet-1-ium-3-carbonyl]-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hex-1-enylidene)azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(4-carboxy-1-bicyclo[2.2.2]octanyl)-2-(trifluoromethyl)azet-1-ium-3-carbonyl]-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hex-1-enylidene)azanium?
The IUPAC name of [1-(4-carboxy-1-bicyclo[2.2.2]octanyl)-2-(trifluoromethyl)azet-1-ium-3-carbonyl]-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hex-1-enylidene)azanium (CID 123884563) is [1-(4-carboxy-1-bicyclo[2.2.2]octanyl)-2-(trifluoromethyl)azet-1-ium-3-carbonyl]-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hex-1-enylidene)azanium.
What is the SMILES notation for [1-(4-carboxy-1-bicyclo[2.2.2]octanyl)-2-(trifluoromethyl)azet-1-ium-3-carbonyl]-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hex-1-enylidene)azanium?
The canonical SMILES for [1-(4-carboxy-1-bicyclo[2.2.2]octanyl)-2-(trifluoromethyl)azet-1-ium-3-carbonyl]-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hex-1-enylidene)azanium is CC1(C)C2=C/C(=[N+](\CC(=O)c3c(Cl)cccc3C(F)(F)F)C(=O)C3=C[N+](C45CCC(C(=O)O)(CC4)CC5)=C3C(F)(F)F)CC21.
What is the InChIKey of [1-(4-carboxy-1-bicyclo[2.2.2]octanyl)-2-(trifluoromethyl)azet-1-ium-3-carbonyl]-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hex-1-enylidene)azanium?
The InChIKey is NWKCHERRLJUHGO-RIDPHKLGSA-O. The full InChI is InChI=1S/C31H28ClF6N2O4/c1-27(2)19-12-16(13-20(19)27)39(15-22(41)23-18(30(33,34)35)4-3-5-21(23)32)25(42)17-14-40(24(17)31(36,37)38)29-9-6-28(7-10-29,8-11-29)26(43)44/h3-5,12,14,20H,6-11,13,15H2,1-2H3/q+1/p+1/b39-16-.
What are the key properties of [1-(4-carboxy-1-bicyclo[2.2.2]octanyl)-2-(trifluoromethyl)azet-1-ium-3-carbonyl]-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hex-1-enylidene)azanium?
[1-(4-carboxy-1-bicyclo[2.2.2]octanyl)-2-(trifluoromethyl)azet-1-ium-3-carbonyl]-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hex-1-enylidene)azanium has a molecular weight of 643.02 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-carboxy-1-bicyclo[2.2.2]octanyl)-2-(trifluoromethyl)azet-1-ium-3-carbonyl]-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hex-1-enylidene)azanium is sourced from PubChem (CID 123884563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).