2-hydroxyethyl(trimethyl)azanium;4-[2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoate

C26H30N2O5S — CID 71461258

IUPAC2-hydroxyethyl(trimethyl)azanium;4-[2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoate
SMILESCOc1ccccc1NC(=O)c1ccccc1Sc1ccc(C(=O)[O-])cc1.C[N+](C)(C)CCO
InChIInChI=1S/C21H17NO4S.C5H14NO/c1-26-18-8-4-3-7-17(18)22-20(23)16-6-2-5-9-19(16)27-15-12-10-14(11-13-15)21(24)25;1-6(2,3)4-5-7/h2-13H,1H3,(H,22,23)(H,24,25);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyDSNPJJYFEYNKDB-UHFFFAOYSA-M
MW482.60 g/mol
LogP3.15
Rot. Bonds8

About 2-hydroxyethyl(trimethyl)azanium;4-[2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoate

2-hydroxyethyl(trimethyl)azanium;4-[2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoate (PubChem CID 71461258) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;4-[2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoate.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;4-[2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoate
PubChem CID71461258
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC Name2-hydroxyethyl(trimethyl)azanium;4-[2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoate
SMILESCOc1ccccc1NC(=O)c1ccccc1Sc1ccc(C(=O)[O-])cc1.C[N+](C)(C)CCO
InChIInChI=1S/C21H17NO4S.C5H14NO/c1-26-18-8-4-3-7-17(18)22-20(23)16-6-2-5-9-19(16)27-15-12-10-14(11-13-15)21(24)25;1-6(2,3)4-5-7/h2-13H,1H3,(H,22,23)(H,24,25);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyDSNPJJYFEYNKDB-UHFFFAOYSA-M
XLogP3.15
TPSA98.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;4-[2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoate?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;4-[2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoate (CID 71461258) is 2-hydroxyethyl(trimethyl)azanium;4-[2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoate.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;4-[2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoate?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;4-[2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoate is COc1ccccc1NC(=O)c1ccccc1Sc1ccc(C(=O)[O-])cc1.C[N+](C)(C)CCO.
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;4-[2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoate?
The InChIKey is DSNPJJYFEYNKDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17NO4S.C5H14NO/c1-26-18-8-4-3-7-17(18)22-20(23)16-6-2-5-9-19(16)27-15-12-10-14(11-13-15)21(24)25;1-6(2,3)4-5-7/h2-13H,1H3,(H,22,23)(H,24,25);7H,4-5H2,1-3H3/q;+1/p-1.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;4-[2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoate?
2-hydroxyethyl(trimethyl)azanium;4-[2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoate has a molecular weight of 482.60 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;4-[2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoate is sourced from PubChem (CID 71461258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).