2-[(4-methylbenzoyl)amino]ethanesulfonate;2-(4-methylpiperazin-1-yl)ethyl 4-methylbenzoate;trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium

C40H58N4O8S — CID 54262737

IUPAC2-[(4-methylbenzoyl)amino]ethanesulfonate;2-(4-methylpiperazin-1-yl)ethyl 4-methylbenzoate;trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium
SMILESCCC(C[N+](C)(C)C)OC(=O)c1ccc(C)cc1.Cc1ccc(C(=O)NCCS(=O)(=O)[O-])cc1.Cc1ccc(C(=O)OCCN2CCN(C)CC2)cc1
InChIInChI=1S/C15H22N2O2.C15H24NO2.C10H13NO4S/c1-13-3-5-14(6-4-13)15(18)19-12-11-17-9-7-16(2)8-10-17;1-6-14(11-16(3,4)5)18-15(17)13-9-7-12(2)8-10-13;1-8-2-4-9(5-3-8)10(12)11-6-7-16(13,14)15/h3-6H,7-12H2,1-2H3;7-10,14H,6,11H2,1-5H3;2-5H,6-7H2,1H3,(H,11,12)(H,13,14,15)/q;+1;/p-1
InChIKeyREQMIBOKCPEIAK-UHFFFAOYSA-M
MW754.99 g/mol
LogP4.31
Rot. Bonds13

About 2-[(4-methylbenzoyl)amino]ethanesulfonate;2-(4-methylpiperazin-1-yl)ethyl 4-methylbenzoate;trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium

2-[(4-methylbenzoyl)amino]ethanesulfonate;2-(4-methylpiperazin-1-yl)ethyl 4-methylbenzoate;trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium (PubChem CID 54262737) has the molecular formula C40H58N4O8S and a molecular weight of 754.99 g/mol. Its IUPAC name is 2-[(4-methylbenzoyl)amino]ethanesulfonate;2-(4-methylpiperazin-1-yl)ethyl 4-methylbenzoate;trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium.

Molecular Properties

Compound Name2-[(4-methylbenzoyl)amino]ethanesulfonate;2-(4-methylpiperazin-1-yl)ethyl 4-methylbenzoate;trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium
PubChem CID54262737
Molecular FormulaC40H58N4O8S
Molecular Weight754.99 g/mol
Exact Mass754.40
IUPAC Name2-[(4-methylbenzoyl)amino]ethanesulfonate;2-(4-methylpiperazin-1-yl)ethyl 4-methylbenzoate;trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium
SMILESCCC(C[N+](C)(C)C)OC(=O)c1ccc(C)cc1.Cc1ccc(C(=O)NCCS(=O)(=O)[O-])cc1.Cc1ccc(C(=O)OCCN2CCN(C)CC2)cc1
InChIInChI=1S/C15H22N2O2.C15H24NO2.C10H13NO4S/c1-13-3-5-14(6-4-13)15(18)19-12-11-17-9-7-16(2)8-10-17;1-6-14(11-16(3,4)5)18-15(17)13-9-7-12(2)8-10-13;1-8-2-4-9(5-3-8)10(12)11-6-7-16(13,14)15/h3-6H,7-12H2,1-2H3;7-10,14H,6,11H2,1-5H3;2-5H,6-7H2,1H3,(H,11,12)(H,13,14,15)/q;+1;/p-1
InChIKeyREQMIBOKCPEIAK-UHFFFAOYSA-M
XLogP4.31
TPSA145.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.99
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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-[(4-methylbenzoyl)amino]ethanesulfonate;2-(4-methylpiperazin-1-yl)ethyl 4-methylbenzoate;trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium?
The IUPAC name of 2-[(4-methylbenzoyl)amino]ethanesulfonate;2-(4-methylpiperazin-1-yl)ethyl 4-methylbenzoate;trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium (CID 54262737) is 2-[(4-methylbenzoyl)amino]ethanesulfonate;2-(4-methylpiperazin-1-yl)ethyl 4-methylbenzoate;trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium.
What is the SMILES notation for 2-[(4-methylbenzoyl)amino]ethanesulfonate;2-(4-methylpiperazin-1-yl)ethyl 4-methylbenzoate;trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium?
The canonical SMILES for 2-[(4-methylbenzoyl)amino]ethanesulfonate;2-(4-methylpiperazin-1-yl)ethyl 4-methylbenzoate;trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium is CCC(C[N+](C)(C)C)OC(=O)c1ccc(C)cc1.Cc1ccc(C(=O)NCCS(=O)(=O)[O-])cc1.Cc1ccc(C(=O)OCCN2CCN(C)CC2)cc1.
What is the InChIKey of 2-[(4-methylbenzoyl)amino]ethanesulfonate;2-(4-methylpiperazin-1-yl)ethyl 4-methylbenzoate;trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium?
The InChIKey is REQMIBOKCPEIAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22N2O2.C15H24NO2.C10H13NO4S/c1-13-3-5-14(6-4-13)15(18)19-12-11-17-9-7-16(2)8-10-17;1-6-14(11-16(3,4)5)18-15(17)13-9-7-12(2)8-10-13;1-8-2-4-9(5-3-8)10(12)11-6-7-16(13,14)15/h3-6H,7-12H2,1-2H3;7-10,14H,6,11H2,1-5H3;2-5H,6-7H2,1H3,(H,11,12)(H,13,14,15)/q;+1;/p-1.
What are the key properties of 2-[(4-methylbenzoyl)amino]ethanesulfonate;2-(4-methylpiperazin-1-yl)ethyl 4-methylbenzoate;trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium?
2-[(4-methylbenzoyl)amino]ethanesulfonate;2-(4-methylpiperazin-1-yl)ethyl 4-methylbenzoate;trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium has a molecular weight of 754.99 g/mol, XLogP of 4.31, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylbenzoyl)amino]ethanesulfonate;2-(4-methylpiperazin-1-yl)ethyl 4-methylbenzoate;trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium is sourced from PubChem (CID 54262737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).