3,6-dichloro-2-[6-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2,2,17,19,19,20-hexamethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21),17-octaen-13-yl]benzoic acid

C43H46Cl2N3O6+ — CID 126576926

IUPAC3,6-dichloro-2-[6-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2,2,17,19,19,20-hexamethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21),17-octaen-13-yl]benzoic acid
SMILESCC1=CC(C)(C)N(C)c2cc3c(cc21)C(c1c(Cl)ccc(Cl)c1C(=O)O)=c1cc2c(cc1C3(C)C)=[N+](CCCCCC(=O)ON1C(=O)CCC1=O)CCC2
InChIInChI=1S/C43H45Cl2N3O6/c1-24-23-42(2,3)46(6)34-22-30-28(20-26(24)34)38(39-31(44)13-14-32(45)40(39)41(52)53)27-19-25-11-10-18-47(33(25)21-29(27)43(30,4)5)17-9-7-8-12-37(51)54-48-35(49)15-16-36(48)50/h13-14,19-23H,7-12,15-18H2,1-6H3/p+1
InChIKeyWYUFIBCCNGQDCA-UHFFFAOYSA-O
MW771.76 g/mol
LogP6.81
Rot. Bonds9

About 3,6-dichloro-2-[6-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2,2,17,19,19,20-hexamethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21),17-octaen-13-yl]benzoic acid

3,6-dichloro-2-[6-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2,2,17,19,19,20-hexamethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21),17-octaen-13-yl]benzoic acid (PubChem CID 126576926) has the molecular formula C43H46Cl2N3O6+ and a molecular weight of 771.76 g/mol. Its IUPAC name is 3,6-dichloro-2-[6-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2,2,17,19,19,20-hexamethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21),17-octaen-13-yl]benzoic acid.

Molecular Properties

Compound Name3,6-dichloro-2-[6-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2,2,17,19,19,20-hexamethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21),17-octaen-13-yl]benzoic acid
PubChem CID126576926
Molecular FormulaC43H46Cl2N3O6+
Molecular Weight771.76 g/mol
Exact Mass770.28
IUPAC Name3,6-dichloro-2-[6-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2,2,17,19,19,20-hexamethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21),17-octaen-13-yl]benzoic acid
SMILESCC1=CC(C)(C)N(C)c2cc3c(cc21)C(c1c(Cl)ccc(Cl)c1C(=O)O)=c1cc2c(cc1C3(C)C)=[N+](CCCCCC(=O)ON1C(=O)CCC1=O)CCC2
InChIInChI=1S/C43H45Cl2N3O6/c1-24-23-42(2,3)46(6)34-22-30-28(20-26(24)34)38(39-31(44)13-14-32(45)40(39)41(52)53)27-19-25-11-10-18-47(33(25)21-29(27)43(30,4)5)17-9-7-8-12-37(51)54-48-35(49)15-16-36(48)50/h13-14,19-23H,7-12,15-18H2,1-6H3/p+1
InChIKeyWYUFIBCCNGQDCA-UHFFFAOYSA-O
XLogP6.81
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.76
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,6-dichloro-2-[6-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2,2,17,19,19,20-hexamethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21),17-octaen-13-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[20-(5-carboxypentyl)-2,2,6-trimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]-3,6-dichlorobenzoate
CID 118515780
(2,5-dioxopyrrolidin-1-yl) 6-[(2,6-dichlorobenzoyl)amino]hexanoate
CID 18006764
(2,5-dioxopyrrolidin-1-yl) 5-(4-methylpyridin-1-ium-1-yl)pentanoate
CID 58915923
carbon dioxide;sulfur trioxide;4-[[2,2,7,7-tetramethyl-20-propyl-9-(sulfomethyl)-13-[2,3,5,6-tetrafluoro-4-(2-sulfoethylsulfanyl)phenyl]-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,20-octaen-6-yl]methyl]benzenesulfonic acid
CID 161221356
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dodecanoate
CID 166059463
sodium 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 162322034
1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;ethane
CID 144584026
(2,5-dioxopyrrolidin-1-yl) undecanoate;pyrrole-2,5-dione
CID 174768072
(2,5-dioxopyrrolidin-1-yl) 5-oxoheptanoate
CID 87104242
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-[6-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2,2,17,19,19,20-hexamethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21),17-octaen-13-yl]benzoic acid?
The IUPAC name of 3,6-dichloro-2-[6-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2,2,17,19,19,20-hexamethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21),17-octaen-13-yl]benzoic acid (CID 126576926) is 3,6-dichloro-2-[6-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2,2,17,19,19,20-hexamethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21),17-octaen-13-yl]benzoic acid.
What is the SMILES notation for 3,6-dichloro-2-[6-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2,2,17,19,19,20-hexamethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21),17-octaen-13-yl]benzoic acid?
The canonical SMILES for 3,6-dichloro-2-[6-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2,2,17,19,19,20-hexamethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21),17-octaen-13-yl]benzoic acid is CC1=CC(C)(C)N(C)c2cc3c(cc21)C(c1c(Cl)ccc(Cl)c1C(=O)O)=c1cc2c(cc1C3(C)C)=[N+](CCCCCC(=O)ON1C(=O)CCC1=O)CCC2.
What is the InChIKey of 3,6-dichloro-2-[6-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2,2,17,19,19,20-hexamethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21),17-octaen-13-yl]benzoic acid?
The InChIKey is WYUFIBCCNGQDCA-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H45Cl2N3O6/c1-24-23-42(2,3)46(6)34-22-30-28(20-26(24)34)38(39-31(44)13-14-32(45)40(39)41(52)53)27-19-25-11-10-18-47(33(25)21-29(27)43(30,4)5)17-9-7-8-12-37(51)54-48-35(49)15-16-36(48)50/h13-14,19-23H,7-12,15-18H2,1-6H3/p+1.
What are the key properties of 3,6-dichloro-2-[6-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2,2,17,19,19,20-hexamethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21),17-octaen-13-yl]benzoic acid?
3,6-dichloro-2-[6-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2,2,17,19,19,20-hexamethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21),17-octaen-13-yl]benzoic acid has a molecular weight of 771.76 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-[6-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2,2,17,19,19,20-hexamethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21),17-octaen-13-yl]benzoic acid is sourced from PubChem (CID 126576926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).