2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethyl-butyl-[3-[5-[2-(butyl-ethyl-propylazaniumyl)ethoxycarbonyl]-2-adamantyl]propyl]-ethylazanium

C41H74N2O4+2 — CID 167055910

IUPAC2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethyl-butyl-[3-[5-[2-(butyl-ethyl-propylazaniumyl)ethoxycarbonyl]-2-adamantyl]propyl]-ethylazanium
SMILESCCCC[N+](CC)(CCCC1C2CC3CC1CC(C(=O)OCC[N+](CC)(CCC)CCCC)(C3)C2)CCOC(=O)C1CC2CCC1C2
InChIInChI=1S/C41H74N2O4/c1-6-11-18-42(9-4,17-8-3)22-24-47-40(45)41-29-33-26-35(30-41)37(36(27-33)31-41)14-13-20-43(10-5,19-12-7-2)21-23-46-39(44)38-28-32-15-16-34(38)25-32/h32-38H,6-31H2,1-5H3/q+2
InChIKeyBKJOEEXAGVOFJT-UHFFFAOYSA-N
MW659.05 g/mol
LogP8.42
Rot. Bonds22

About 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethyl-butyl-[3-[5-[2-(butyl-ethyl-propylazaniumyl)ethoxycarbonyl]-2-adamantyl]propyl]-ethylazanium

2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethyl-butyl-[3-[5-[2-(butyl-ethyl-propylazaniumyl)ethoxycarbonyl]-2-adamantyl]propyl]-ethylazanium (PubChem CID 167055910) has the molecular formula C41H74N2O4+2 and a molecular weight of 659.05 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethyl-butyl-[3-[5-[2-(butyl-ethyl-propylazaniumyl)ethoxycarbonyl]-2-adamantyl]propyl]-ethylazanium.

Molecular Properties

Compound Name2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethyl-butyl-[3-[5-[2-(butyl-ethyl-propylazaniumyl)ethoxycarbonyl]-2-adamantyl]propyl]-ethylazanium
PubChem CID167055910
Molecular FormulaC41H74N2O4+2
Molecular Weight659.05 g/mol
Exact Mass658.56
IUPAC Name2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethyl-butyl-[3-[5-[2-(butyl-ethyl-propylazaniumyl)ethoxycarbonyl]-2-adamantyl]propyl]-ethylazanium
SMILESCCCC[N+](CC)(CCCC1C2CC3CC1CC(C(=O)OCC[N+](CC)(CCC)CCCC)(C3)C2)CCOC(=O)C1CC2CCC1C2
InChIInChI=1S/C41H74N2O4/c1-6-11-18-42(9-4,17-8-3)22-24-47-40(45)41-29-33-26-35(30-41)37(36(27-33)31-41)14-13-20-43(10-5,19-12-7-2)21-23-46-39(44)38-28-32-15-16-34(38)25-32/h32-38H,6-31H2,1-5H3/q+2
InChIKeyBKJOEEXAGVOFJT-UHFFFAOYSA-N
XLogP8.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.05
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethyl-butyl-[3-[5-[2-(butyl-ethyl-propylazaniumyl)ethoxycarbonyl]-2-adamantyl]propyl]-ethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethyl-butyl-[3-[5-[2-(butyl-ethyl-propylazaniumyl)ethoxycarbonyl]-2-adamantyl]propyl]-ethylazanium?
The IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethyl-butyl-[3-[5-[2-(butyl-ethyl-propylazaniumyl)ethoxycarbonyl]-2-adamantyl]propyl]-ethylazanium (CID 167055910) is 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethyl-butyl-[3-[5-[2-(butyl-ethyl-propylazaniumyl)ethoxycarbonyl]-2-adamantyl]propyl]-ethylazanium.
What is the SMILES notation for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethyl-butyl-[3-[5-[2-(butyl-ethyl-propylazaniumyl)ethoxycarbonyl]-2-adamantyl]propyl]-ethylazanium?
The canonical SMILES for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethyl-butyl-[3-[5-[2-(butyl-ethyl-propylazaniumyl)ethoxycarbonyl]-2-adamantyl]propyl]-ethylazanium is CCCC[N+](CC)(CCCC1C2CC3CC1CC(C(=O)OCC[N+](CC)(CCC)CCCC)(C3)C2)CCOC(=O)C1CC2CCC1C2.
What is the InChIKey of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethyl-butyl-[3-[5-[2-(butyl-ethyl-propylazaniumyl)ethoxycarbonyl]-2-adamantyl]propyl]-ethylazanium?
The InChIKey is BKJOEEXAGVOFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74N2O4/c1-6-11-18-42(9-4,17-8-3)22-24-47-40(45)41-29-33-26-35(30-41)37(36(27-33)31-41)14-13-20-43(10-5,19-12-7-2)21-23-46-39(44)38-28-32-15-16-34(38)25-32/h32-38H,6-31H2,1-5H3/q+2.
What are the key properties of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethyl-butyl-[3-[5-[2-(butyl-ethyl-propylazaniumyl)ethoxycarbonyl]-2-adamantyl]propyl]-ethylazanium?
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethyl-butyl-[3-[5-[2-(butyl-ethyl-propylazaniumyl)ethoxycarbonyl]-2-adamantyl]propyl]-ethylazanium has a molecular weight of 659.05 g/mol, XLogP of 8.42, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethyl-butyl-[3-[5-[2-(butyl-ethyl-propylazaniumyl)ethoxycarbonyl]-2-adamantyl]propyl]-ethylazanium is sourced from PubChem (CID 167055910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).