[9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)-3H-xanthen-3-yl]-methyl-phenylazanium

C43H41N4O7S+ — CID 101147250

IUPAC[9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)-3H-xanthen-3-yl]-methyl-phenylazanium
SMILESCN(c1ccccc1)c1ccc2c(c1)OC1=CC([NH+](C)c3ccccc3)C=CC1=C2c1ccccc1S(=O)(=O)N1CCC(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C43H40N4O7S/c1-44(30-11-5-3-6-12-30)32-17-19-34-37(27-32)53-38-28-33(45(2)31-13-7-4-8-14-31)18-20-35(38)42(34)36-15-9-10-16-39(36)55(51,52)46-25-23-29(24-26-46)43(50)54-47-40(48)21-22-41(47)49/h3-20,27-29,32H,21-26H2,1-2H3/p+1
InChIKeyGQCWDPOFJIIACE-UHFFFAOYSA-O
MW757.89 g/mol
LogP5.33
Rot. Bonds9

About [9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)-3H-xanthen-3-yl]-methyl-phenylazanium

[9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)-3H-xanthen-3-yl]-methyl-phenylazanium (PubChem CID 101147250) has the molecular formula C43H41N4O7S+ and a molecular weight of 757.89 g/mol. Its IUPAC name is [9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)-3H-xanthen-3-yl]-methyl-phenylazanium.

Molecular Properties

Compound Name[9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)-3H-xanthen-3-yl]-methyl-phenylazanium
PubChem CID101147250
Molecular FormulaC43H41N4O7S+
Molecular Weight757.89 g/mol
Exact Mass757.27
IUPAC Name[9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)-3H-xanthen-3-yl]-methyl-phenylazanium
SMILESCN(c1ccccc1)c1ccc2c(c1)OC1=CC([NH+](C)c3ccccc3)C=CC1=C2c1ccccc1S(=O)(=O)N1CCC(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C43H40N4O7S/c1-44(30-11-5-3-6-12-30)32-17-19-34-37(27-32)53-38-28-33(45(2)31-13-7-4-8-14-31)18-20-35(38)42(34)36-15-9-10-16-39(36)55(51,52)46-25-23-29(24-26-46)43(50)54-47-40(48)21-22-41(47)49/h3-20,27-29,32H,21-26H2,1-2H3/p+1
InChIKeyGQCWDPOFJIIACE-UHFFFAOYSA-O
XLogP5.33
TPSA117.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.89
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid
CID 59411965
[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium
CID 58729563
N-methyl-1-(2-methylphenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 113006264
(1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate
CID 177387657
[7-(dimethylamino)-10-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidine-1-carbonyl]phenyl]-9,9-dimethylanthracen-2-ylidene]-dimethylazanium
CID 123350482
N-methyl-1-(2-methylsulfanylphenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 16935033
1-[2-[(6E)-3-(N-methylanilino)-6-(1-phenylethylidene)xanthen-9-yl]phenyl]sulfinyloxypiperidine-4-carboxylic acid
CID 20708666
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
phenyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 2668352
[(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 26181530
1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidine-4-carboxylic acid
CID 122101452
N-benzyl-1-(2-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 27665709

Frequently Asked Questions

What is the IUPAC name of [9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)-3H-xanthen-3-yl]-methyl-phenylazanium?
The IUPAC name of [9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)-3H-xanthen-3-yl]-methyl-phenylazanium (CID 101147250) is [9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)-3H-xanthen-3-yl]-methyl-phenylazanium.
What is the SMILES notation for [9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)-3H-xanthen-3-yl]-methyl-phenylazanium?
The canonical SMILES for [9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)-3H-xanthen-3-yl]-methyl-phenylazanium is CN(c1ccccc1)c1ccc2c(c1)OC1=CC([NH+](C)c3ccccc3)C=CC1=C2c1ccccc1S(=O)(=O)N1CCC(C(=O)ON2C(=O)CCC2=O)CC1.
What is the InChIKey of [9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)-3H-xanthen-3-yl]-methyl-phenylazanium?
The InChIKey is GQCWDPOFJIIACE-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H40N4O7S/c1-44(30-11-5-3-6-12-30)32-17-19-34-37(27-32)53-38-28-33(45(2)31-13-7-4-8-14-31)18-20-35(38)42(34)36-15-9-10-16-39(36)55(51,52)46-25-23-29(24-26-46)43(50)54-47-40(48)21-22-41(47)49/h3-20,27-29,32H,21-26H2,1-2H3/p+1.
What are the key properties of [9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)-3H-xanthen-3-yl]-methyl-phenylazanium?
[9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)-3H-xanthen-3-yl]-methyl-phenylazanium has a molecular weight of 757.89 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)-3H-xanthen-3-yl]-methyl-phenylazanium is sourced from PubChem (CID 101147250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).