N,N-diethylethanamine;2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]-5-[2-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-1,3-oxazol-5-yl]benzenesulfonic acid

C32H43N4O12S2+ — CID 16660596

IUPACN,N-diethylethanamine;2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]-5-[2-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-1,3-oxazol-5-yl]benzenesulfonic acid
SMILESCCN(CC)CC.O=C(CCCCOc1ccc(-c2cnc(-c3cc[n+](CCCS(=O)(=O)O)cc3)o2)cc1S(=O)(=O)O)ON1C(=O)CCC1=O
InChIInChI=1S/C26H27N3O12S2.C6H15N/c30-23-7-8-24(31)29(23)41-25(32)4-1-2-14-39-20-6-5-19(16-22(20)43(36,37)38)21-17-27-26(40-21)18-9-12-28(13-10-18)11-3-15-42(33,34)35;1-4-7(5-2)6-3/h5-6,9-10,12-13,16-17H,1-4,7-8,11,14-15H2,(H-,33,34,35,36,37,38);4-6H2,1-3H3/p+1
InChIKeyULZSURTZHSXVIC-UHFFFAOYSA-O
MW739.85 g/mol
LogP3.33
Rot. Bonds17

About N,N-diethylethanamine;2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]-5-[2-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-1,3-oxazol-5-yl]benzenesulfonic acid

N,N-diethylethanamine;2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]-5-[2-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-1,3-oxazol-5-yl]benzenesulfonic acid (PubChem CID 16660596) has the molecular formula C32H43N4O12S2+ and a molecular weight of 739.85 g/mol. Its IUPAC name is N,N-diethylethanamine;2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]-5-[2-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-1,3-oxazol-5-yl]benzenesulfonic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]-5-[2-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-1,3-oxazol-5-yl]benzenesulfonic acid
PubChem CID16660596
Molecular FormulaC32H43N4O12S2+
Molecular Weight739.85 g/mol
Exact Mass739.23
IUPAC NameN,N-diethylethanamine;2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]-5-[2-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-1,3-oxazol-5-yl]benzenesulfonic acid
SMILESCCN(CC)CC.O=C(CCCCOc1ccc(-c2cnc(-c3cc[n+](CCCS(=O)(=O)O)cc3)o2)cc1S(=O)(=O)O)ON1C(=O)CCC1=O
InChIInChI=1S/C26H27N3O12S2.C6H15N/c30-23-7-8-24(31)29(23)41-25(32)4-1-2-14-39-20-6-5-19(16-22(20)43(36,37)38)21-17-27-26(40-21)18-9-12-28(13-10-18)11-3-15-42(33,34)35;1-4-7(5-2)6-3/h5-6,9-10,12-13,16-17H,1-4,7-8,11,14-15H2,(H-,33,34,35,36,37,38);4-6H2,1-3H3/p+1
InChIKeyULZSURTZHSXVIC-UHFFFAOYSA-O
XLogP3.33
TPSA214.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.85
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N,N-diethylethanamine;2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]-5-[2-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-1,3-oxazol-5-yl]benzenesulfonic 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-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonic acid
CID 10361157
(2,5-dioxopyrrolidin-1-yl) 5-(4-methylpyridin-1-ium-1-yl)pentanoate
CID 58915923
16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
CID 71468135
43-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-15,35-dioxo-23-sulfo-20,30,41,50-tetraoxa-4,16,34-triaza-9-azoniahexacyclo[40.2.2.26,9.12,5.121,25.029,47]pentaconta-1(44),2,4,6(49),7,9(48),21(47),22,24,26,28,42,45-tridecaene-27-sulfonate
CID 140587512
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutane-1-sulfonic acid
CID 90296712
21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-28-[(5-methylsulfonylthiophen-2-yl)methyl]-16,19,27,30-tetraoxo-18-[(5-sulfothiophen-2-yl)methyl]-10,43-dioxa-3,17,20,26,29-pentaza-36-azoniatetracyclo[34.2.2.26,9.12,5]tritetraconta-1(38),2,4,6,8,36,39,41-octaene-8-sulfonic acid
CID 56639959
(2,5-dioxopyrrolidin-1-yl) 5-(2,4,6-triethylphenoxy)pentanoate
CID 175002043
tris(N,N-diethylethanamine);3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfoindol-1-yl]propane-1-sulfonate
CID 171699263
(2,5-dioxopyrrolidin-1-yl) 6-(2,4,5-trichlorophenoxy)hexanoate
CID 23078138
(2,5-dioxopyrrolidin-1-yl) 2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]phenoxy]acetate;(2,5-dioxopyrrolidin-1-yl) 4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-ethyl-methyl-λ4-sulfanyl]butanoate;ethane
CID 145408328
8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate
CID 58234187
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]-5-[2-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-1,3-oxazol-5-yl]benzenesulfonic acid?
The IUPAC name of N,N-diethylethanamine;2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]-5-[2-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-1,3-oxazol-5-yl]benzenesulfonic acid (CID 16660596) is N,N-diethylethanamine;2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]-5-[2-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-1,3-oxazol-5-yl]benzenesulfonic acid.
What is the SMILES notation for N,N-diethylethanamine;2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]-5-[2-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-1,3-oxazol-5-yl]benzenesulfonic acid?
The canonical SMILES for N,N-diethylethanamine;2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]-5-[2-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-1,3-oxazol-5-yl]benzenesulfonic acid is CCN(CC)CC.O=C(CCCCOc1ccc(-c2cnc(-c3cc[n+](CCCS(=O)(=O)O)cc3)o2)cc1S(=O)(=O)O)ON1C(=O)CCC1=O.
What is the InChIKey of N,N-diethylethanamine;2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]-5-[2-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-1,3-oxazol-5-yl]benzenesulfonic acid?
The InChIKey is ULZSURTZHSXVIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27N3O12S2.C6H15N/c30-23-7-8-24(31)29(23)41-25(32)4-1-2-14-39-20-6-5-19(16-22(20)43(36,37)38)21-17-27-26(40-21)18-9-12-28(13-10-18)11-3-15-42(33,34)35;1-4-7(5-2)6-3/h5-6,9-10,12-13,16-17H,1-4,7-8,11,14-15H2,(H-,33,34,35,36,37,38);4-6H2,1-3H3/p+1.
What are the key properties of N,N-diethylethanamine;2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]-5-[2-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-1,3-oxazol-5-yl]benzenesulfonic acid?
N,N-diethylethanamine;2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]-5-[2-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-1,3-oxazol-5-yl]benzenesulfonic acid has a molecular weight of 739.85 g/mol, XLogP of 3.33, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]-5-[2-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-1,3-oxazol-5-yl]benzenesulfonic acid is sourced from PubChem (CID 16660596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).