trimethyl-[2-[4-methyl-3-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenoxy]ethyl]azanium

C25H31N2O2S+ — CID 177380705

IUPACtrimethyl-[2-[4-methyl-3-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenoxy]ethyl]azanium
SMILESCc1ccc(OCC[N+](C)(C)C)cc1C(=O)N[C@H](C)c1cccc(-c2cccs2)c1
InChIInChI=1S/C25H30N2O2S/c1-18-11-12-22(29-14-13-27(3,4)5)17-23(18)25(28)26-19(2)20-8-6-9-21(16-20)24-10-7-15-30-24/h6-12,15-17,19H,13-14H2,1-5H3/p+1/t19-/m1/s1
InChIKeyOVDOIYXLGIVQMY-LJQANCHMSA-O
MW423.60 g/mol
LogP5.30
Rot. Bonds8

About trimethyl-[2-[4-methyl-3-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenoxy]ethyl]azanium

trimethyl-[2-[4-methyl-3-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenoxy]ethyl]azanium (PubChem CID 177380705) has the molecular formula C25H31N2O2S+ and a molecular weight of 423.60 g/mol. Its IUPAC name is trimethyl-[2-[4-methyl-3-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenoxy]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[4-methyl-3-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenoxy]ethyl]azanium
PubChem CID177380705
Molecular FormulaC25H31N2O2S+
Molecular Weight423.60 g/mol
Exact Mass423.21
IUPAC Nametrimethyl-[2-[4-methyl-3-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenoxy]ethyl]azanium
SMILESCc1ccc(OCC[N+](C)(C)C)cc1C(=O)N[C@H](C)c1cccc(-c2cccs2)c1
InChIInChI=1S/C25H30N2O2S/c1-18-11-12-22(29-14-13-27(3,4)5)17-23(18)25(28)26-19(2)20-8-6-9-21(16-20)24-10-7-15-30-24/h6-12,15-17,19H,13-14H2,1-5H3/p+1/t19-/m1/s1
InChIKeyOVDOIYXLGIVQMY-LJQANCHMSA-O
XLogP5.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 trimethyl-[2-[4-methyl-3-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenoxy]ethyl]azanium?
The IUPAC name of trimethyl-[2-[4-methyl-3-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenoxy]ethyl]azanium (CID 177380705) is trimethyl-[2-[4-methyl-3-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenoxy]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[4-methyl-3-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenoxy]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[4-methyl-3-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenoxy]ethyl]azanium is Cc1ccc(OCC[N+](C)(C)C)cc1C(=O)N[C@H](C)c1cccc(-c2cccs2)c1.
What is the InChIKey of trimethyl-[2-[4-methyl-3-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenoxy]ethyl]azanium?
The InChIKey is OVDOIYXLGIVQMY-LJQANCHMSA-O. The full InChI is InChI=1S/C25H30N2O2S/c1-18-11-12-22(29-14-13-27(3,4)5)17-23(18)25(28)26-19(2)20-8-6-9-21(16-20)24-10-7-15-30-24/h6-12,15-17,19H,13-14H2,1-5H3/p+1/t19-/m1/s1.
What are the key properties of trimethyl-[2-[4-methyl-3-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenoxy]ethyl]azanium?
trimethyl-[2-[4-methyl-3-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenoxy]ethyl]azanium has a molecular weight of 423.60 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[4-methyl-3-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenoxy]ethyl]azanium is sourced from PubChem (CID 177380705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).