2-(dimethylamino)propanoic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)propanoate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;sulfuric acid

C57H90ClN3O16S — CID 167600769

IUPAC2-(dimethylamino)propanoic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)propanoate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;sulfuric acid
SMILESCC(C(=O)O)N(C)C.CC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C(C)N(C)C.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C(C)N(C)C.O=S(=O)(O)O
InChIInChI=1S/2C19H29NO4.C14H19ClO2.C5H11NO2.H2O4S/c2*1-12(2)15-9-8-10-16(13(3)4)18(15)24-17(21)11-23-19(22)14(5)20(6)7;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-4(5(7)8)6(2)3;1-5(2,3)4/h2*8-10,12-14H,11H2,1-7H3;5-7,9-10H,8H2,1-4H3;4H,1-3H3,(H,7,8);(H2,1,2,3,4)
InChIKeyIUQXTHGAWDRBLQ-UHFFFAOYSA-N
MW1140.87 g/mol
LogP10.11
Rot. Bonds20

About 2-(dimethylamino)propanoic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)propanoate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;sulfuric acid

2-(dimethylamino)propanoic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)propanoate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;sulfuric acid (PubChem CID 167600769) has the molecular formula C57H90ClN3O16S and a molecular weight of 1140.87 g/mol. Its IUPAC name is 2-(dimethylamino)propanoic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)propanoate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;sulfuric acid.

Molecular Properties

Compound Name2-(dimethylamino)propanoic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)propanoate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;sulfuric acid
PubChem CID167600769
Molecular FormulaC57H90ClN3O16S
Molecular Weight1140.87 g/mol
Exact Mass1139.57
IUPAC Name2-(dimethylamino)propanoic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)propanoate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;sulfuric acid
SMILESCC(C(=O)O)N(C)C.CC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C(C)N(C)C.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C(C)N(C)C.O=S(=O)(O)O
InChIInChI=1S/2C19H29NO4.C14H19ClO2.C5H11NO2.H2O4S/c2*1-12(2)15-9-8-10-16(13(3)4)18(15)24-17(21)11-23-19(22)14(5)20(6)7;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-4(5(7)8)6(2)3;1-5(2,3)4/h2*8-10,12-14H,11H2,1-7H3;5-7,9-10H,8H2,1-4H3;4H,1-3H3,(H,7,8);(H2,1,2,3,4)
InChIKeyIUQXTHGAWDRBLQ-UHFFFAOYSA-N
XLogP10.11
TPSA253.12 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.87
LogP ≤ 510.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)propanoic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)propanoate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;sulfuric acid?
The IUPAC name of 2-(dimethylamino)propanoic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)propanoate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;sulfuric acid (CID 167600769) is 2-(dimethylamino)propanoic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)propanoate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;sulfuric acid.
What is the SMILES notation for 2-(dimethylamino)propanoic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)propanoate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;sulfuric acid?
The canonical SMILES for 2-(dimethylamino)propanoic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)propanoate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;sulfuric acid is CC(C(=O)O)N(C)C.CC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C(C)N(C)C.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C(C)N(C)C.O=S(=O)(O)O.
What is the InChIKey of 2-(dimethylamino)propanoic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)propanoate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;sulfuric acid?
The InChIKey is IUQXTHGAWDRBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H29NO4.C14H19ClO2.C5H11NO2.H2O4S/c2*1-12(2)15-9-8-10-16(13(3)4)18(15)24-17(21)11-23-19(22)14(5)20(6)7;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-4(5(7)8)6(2)3;1-5(2,3)4/h2*8-10,12-14H,11H2,1-7H3;5-7,9-10H,8H2,1-4H3;4H,1-3H3,(H,7,8);(H2,1,2,3,4).
What are the key properties of 2-(dimethylamino)propanoic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)propanoate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;sulfuric acid?
2-(dimethylamino)propanoic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)propanoate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;sulfuric acid has a molecular weight of 1140.87 g/mol, XLogP of 10.11, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)propanoic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)propanoate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;sulfuric acid is sourced from PubChem (CID 167600769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).