ethyl-[[3-[[[2-[ethyl-(2-hydroxyethyl)-methylazaniumyl]acetyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-(2-hydroxyethyl)-methylazanium

C24H50N4O5+2 — CID 20702744

IUPACethyl-[[3-[[[2-[ethyl-(2-hydroxyethyl)-methylazaniumyl]acetyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-(2-hydroxyethyl)-methylazanium
SMILESCC[N+](C)(CCO)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)C[N+](C)(CC)CCO)C1
InChIInChI=1S/C24H48N4O5/c1-8-27(6,10-12-29)16-21(31)25-18-24(5)15-20(14-23(3,4)17-24)26-22(32)33-19-28(7,9-2)11-13-30/h20,29-30H,8-19H2,1-7H3/p+2
InChIKeyZXHMZKKDFLYVFV-UHFFFAOYSA-P
MW474.69 g/mol
LogP1.29
Rot. Bonds13

About ethyl-[[3-[[[2-[ethyl-(2-hydroxyethyl)-methylazaniumyl]acetyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-(2-hydroxyethyl)-methylazanium

ethyl-[[3-[[[2-[ethyl-(2-hydroxyethyl)-methylazaniumyl]acetyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-(2-hydroxyethyl)-methylazanium (PubChem CID 20702744) has the molecular formula C24H50N4O5+2 and a molecular weight of 474.69 g/mol. Its IUPAC name is ethyl-[[3-[[[2-[ethyl-(2-hydroxyethyl)-methylazaniumyl]acetyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-(2-hydroxyethyl)-methylazanium.

Molecular Properties

Compound Nameethyl-[[3-[[[2-[ethyl-(2-hydroxyethyl)-methylazaniumyl]acetyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-(2-hydroxyethyl)-methylazanium
PubChem CID20702744
Molecular FormulaC24H50N4O5+2
Molecular Weight474.69 g/mol
Exact Mass474.38
IUPAC Nameethyl-[[3-[[[2-[ethyl-(2-hydroxyethyl)-methylazaniumyl]acetyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-(2-hydroxyethyl)-methylazanium
SMILESCC[N+](C)(CCO)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)C[N+](C)(CC)CCO)C1
InChIInChI=1S/C24H48N4O5/c1-8-27(6,10-12-29)16-21(31)25-18-24(5)15-20(14-23(3,4)17-24)26-22(32)33-19-28(7,9-2)11-13-30/h20,29-30H,8-19H2,1-7H3/p+2
InChIKeyZXHMZKKDFLYVFV-UHFFFAOYSA-P
XLogP1.29
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.69
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-[[3-[[[2-[ethyl-(2-hydroxyethyl)-methylazaniumyl]acetyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-(2-hydroxyethyl)-methylazanium?
The IUPAC name of ethyl-[[3-[[[2-[ethyl-(2-hydroxyethyl)-methylazaniumyl]acetyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-(2-hydroxyethyl)-methylazanium (CID 20702744) is ethyl-[[3-[[[2-[ethyl-(2-hydroxyethyl)-methylazaniumyl]acetyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-(2-hydroxyethyl)-methylazanium.
What is the SMILES notation for ethyl-[[3-[[[2-[ethyl-(2-hydroxyethyl)-methylazaniumyl]acetyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-(2-hydroxyethyl)-methylazanium?
The canonical SMILES for ethyl-[[3-[[[2-[ethyl-(2-hydroxyethyl)-methylazaniumyl]acetyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-(2-hydroxyethyl)-methylazanium is CC[N+](C)(CCO)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)C[N+](C)(CC)CCO)C1.
What is the InChIKey of ethyl-[[3-[[[2-[ethyl-(2-hydroxyethyl)-methylazaniumyl]acetyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-(2-hydroxyethyl)-methylazanium?
The InChIKey is ZXHMZKKDFLYVFV-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H48N4O5/c1-8-27(6,10-12-29)16-21(31)25-18-24(5)15-20(14-23(3,4)17-24)26-22(32)33-19-28(7,9-2)11-13-30/h20,29-30H,8-19H2,1-7H3/p+2.
What are the key properties of ethyl-[[3-[[[2-[ethyl-(2-hydroxyethyl)-methylazaniumyl]acetyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-(2-hydroxyethyl)-methylazanium?
ethyl-[[3-[[[2-[ethyl-(2-hydroxyethyl)-methylazaniumyl]acetyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-(2-hydroxyethyl)-methylazanium has a molecular weight of 474.69 g/mol, XLogP of 1.29, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[[3-[[[2-[ethyl-(2-hydroxyethyl)-methylazaniumyl]acetyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-(2-hydroxyethyl)-methylazanium is sourced from PubChem (CID 20702744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).