N,N-dimethylbenzamide;[2-(2,2-dimethylpentanoyloxy)-4-formylphenyl] 2,2-dimethylpentanoate;methanesulfonate

C31H44NO9S- — CID 20535337

IUPACN,N-dimethylbenzamide;[2-(2,2-dimethylpentanoyloxy)-4-formylphenyl] 2,2-dimethylpentanoate;methanesulfonate
SMILESCCCC(C)(C)C(=O)Oc1ccc(C=O)cc1OC(=O)C(C)(C)CCC.CN(C)C(=O)c1ccccc1.CS(=O)(=O)[O-]
InChIInChI=1S/C21H30O5.C9H11NO.CH4O3S/c1-7-11-20(3,4)18(23)25-16-10-9-15(14-22)13-17(16)26-19(24)21(5,6)12-8-2;1-10(2)9(11)8-6-4-3-5-7-8;1-5(2,3)4/h9-10,13-14H,7-8,11-12H2,1-6H3;3-7H,1-2H3;1H3,(H,2,3,4)/p-1
InChIKeyQKWUDMRUECMJOP-UHFFFAOYSA-M
MW606.76 g/mol
LogP5.51
Rot. Bonds10

About N,N-dimethylbenzamide;[2-(2,2-dimethylpentanoyloxy)-4-formylphenyl] 2,2-dimethylpentanoate;methanesulfonate

N,N-dimethylbenzamide;[2-(2,2-dimethylpentanoyloxy)-4-formylphenyl] 2,2-dimethylpentanoate;methanesulfonate (PubChem CID 20535337) has the molecular formula C31H44NO9S- and a molecular weight of 606.76 g/mol. Its IUPAC name is N,N-dimethylbenzamide;[2-(2,2-dimethylpentanoyloxy)-4-formylphenyl] 2,2-dimethylpentanoate;methanesulfonate.

Molecular Properties

Compound NameN,N-dimethylbenzamide;[2-(2,2-dimethylpentanoyloxy)-4-formylphenyl] 2,2-dimethylpentanoate;methanesulfonate
PubChem CID20535337
Molecular FormulaC31H44NO9S-
Molecular Weight606.76 g/mol
Exact Mass606.27
IUPAC NameN,N-dimethylbenzamide;[2-(2,2-dimethylpentanoyloxy)-4-formylphenyl] 2,2-dimethylpentanoate;methanesulfonate
SMILESCCCC(C)(C)C(=O)Oc1ccc(C=O)cc1OC(=O)C(C)(C)CCC.CN(C)C(=O)c1ccccc1.CS(=O)(=O)[O-]
InChIInChI=1S/C21H30O5.C9H11NO.CH4O3S/c1-7-11-20(3,4)18(23)25-16-10-9-15(14-22)13-17(16)26-19(24)21(5,6)12-8-2;1-10(2)9(11)8-6-4-3-5-7-8;1-5(2,3)4/h9-10,13-14H,7-8,11-12H2,1-6H3;3-7H,1-2H3;1H3,(H,2,3,4)/p-1
InChIKeyQKWUDMRUECMJOP-UHFFFAOYSA-M
XLogP5.51
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.76
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 N,N-dimethylbenzamide;[2-(2,2-dimethylpentanoyloxy)-4-formylphenyl] 2,2-dimethylpentanoate;methanesulfonate?
The IUPAC name of N,N-dimethylbenzamide;[2-(2,2-dimethylpentanoyloxy)-4-formylphenyl] 2,2-dimethylpentanoate;methanesulfonate (CID 20535337) is N,N-dimethylbenzamide;[2-(2,2-dimethylpentanoyloxy)-4-formylphenyl] 2,2-dimethylpentanoate;methanesulfonate.
What is the SMILES notation for N,N-dimethylbenzamide;[2-(2,2-dimethylpentanoyloxy)-4-formylphenyl] 2,2-dimethylpentanoate;methanesulfonate?
The canonical SMILES for N,N-dimethylbenzamide;[2-(2,2-dimethylpentanoyloxy)-4-formylphenyl] 2,2-dimethylpentanoate;methanesulfonate is CCCC(C)(C)C(=O)Oc1ccc(C=O)cc1OC(=O)C(C)(C)CCC.CN(C)C(=O)c1ccccc1.CS(=O)(=O)[O-].
What is the InChIKey of N,N-dimethylbenzamide;[2-(2,2-dimethylpentanoyloxy)-4-formylphenyl] 2,2-dimethylpentanoate;methanesulfonate?
The InChIKey is QKWUDMRUECMJOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H30O5.C9H11NO.CH4O3S/c1-7-11-20(3,4)18(23)25-16-10-9-15(14-22)13-17(16)26-19(24)21(5,6)12-8-2;1-10(2)9(11)8-6-4-3-5-7-8;1-5(2,3)4/h9-10,13-14H,7-8,11-12H2,1-6H3;3-7H,1-2H3;1H3,(H,2,3,4)/p-1.
What are the key properties of N,N-dimethylbenzamide;[2-(2,2-dimethylpentanoyloxy)-4-formylphenyl] 2,2-dimethylpentanoate;methanesulfonate?
N,N-dimethylbenzamide;[2-(2,2-dimethylpentanoyloxy)-4-formylphenyl] 2,2-dimethylpentanoate;methanesulfonate has a molecular weight of 606.76 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylbenzamide;[2-(2,2-dimethylpentanoyloxy)-4-formylphenyl] 2,2-dimethylpentanoate;methanesulfonate is sourced from PubChem (CID 20535337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).