2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-(dipropylsulfamoyl)benzoic acid

C55H67N7O12S — CID 173011077

IUPAC2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-(dipropylsulfamoyl)benzoic acid
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/2C19H21N3O.C13H19NO4S.C4H6O6/c2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16;5-1(3(7)8)2(6)4(9)10/h2*5-10,12H,11H2,1-4H3;5-8H,3-4,9-10H2,1-2H3,(H,15,16);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyULGHQWBQNOKTIX-UHFFFAOYSA-N
MW1050.24 g/mol
LogP6.57
Rot. Bonds16

About 2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-(dipropylsulfamoyl)benzoic acid

2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-(dipropylsulfamoyl)benzoic acid (PubChem CID 173011077) has the molecular formula C55H67N7O12S and a molecular weight of 1050.24 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-(dipropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-(dipropylsulfamoyl)benzoic acid
PubChem CID173011077
Molecular FormulaC55H67N7O12S
Molecular Weight1050.24 g/mol
Exact Mass1049.46
IUPAC Name2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-(dipropylsulfamoyl)benzoic acid
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/2C19H21N3O.C13H19NO4S.C4H6O6/c2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16;5-1(3(7)8)2(6)4(9)10/h2*5-10,12H,11H2,1-4H3;5-8H,3-4,9-10H2,1-2H3,(H,15,16);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyULGHQWBQNOKTIX-UHFFFAOYSA-N
XLogP6.57
TPSA264.96 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.24
LogP ≤ 56.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-(dipropylsulfamoyl)benzoic acid?
The IUPAC name of 2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-(dipropylsulfamoyl)benzoic acid (CID 173011077) is 2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-(dipropylsulfamoyl)benzoic acid.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-(dipropylsulfamoyl)benzoic acid?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-(dipropylsulfamoyl)benzoic acid is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-(dipropylsulfamoyl)benzoic acid?
The InChIKey is ULGHQWBQNOKTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H21N3O.C13H19NO4S.C4H6O6/c2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16;5-1(3(7)8)2(6)4(9)10/h2*5-10,12H,11H2,1-4H3;5-8H,3-4,9-10H2,1-2H3,(H,15,16);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-(dipropylsulfamoyl)benzoic acid?
2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-(dipropylsulfamoyl)benzoic acid has a molecular weight of 1050.24 g/mol, XLogP of 6.57, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-(dipropylsulfamoyl)benzoic acid is sourced from PubChem (CID 173011077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).