trimethyl-[2-[propan-2-yl-[(5-propan-2-yloxycarbonylpyrrolidin-2-yl)methyl]amino]ethyl]azanium

C17H36N3O2+ — CID 176601097

IUPACtrimethyl-[2-[propan-2-yl-[(5-propan-2-yloxycarbonylpyrrolidin-2-yl)methyl]amino]ethyl]azanium
SMILESCC(C)OC(=O)C1CCC(CN(CC[N+](C)(C)C)C(C)C)N1
InChIInChI=1S/C17H36N3O2/c1-13(2)19(10-11-20(5,6)7)12-15-8-9-16(18-15)17(21)22-14(3)4/h13-16,18H,8-12H2,1-7H3/q+1
InChIKeyZOLQWEYTMXSDIN-UHFFFAOYSA-N
MW314.49 g/mol
LogP1.48
Rot. Bonds8

About trimethyl-[2-[propan-2-yl-[(5-propan-2-yloxycarbonylpyrrolidin-2-yl)methyl]amino]ethyl]azanium

trimethyl-[2-[propan-2-yl-[(5-propan-2-yloxycarbonylpyrrolidin-2-yl)methyl]amino]ethyl]azanium (PubChem CID 176601097) has the molecular formula C17H36N3O2+ and a molecular weight of 314.49 g/mol. Its IUPAC name is trimethyl-[2-[propan-2-yl-[(5-propan-2-yloxycarbonylpyrrolidin-2-yl)methyl]amino]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[propan-2-yl-[(5-propan-2-yloxycarbonylpyrrolidin-2-yl)methyl]amino]ethyl]azanium
PubChem CID176601097
Molecular FormulaC17H36N3O2+
Molecular Weight314.49 g/mol
Exact Mass314.28
IUPAC Nametrimethyl-[2-[propan-2-yl-[(5-propan-2-yloxycarbonylpyrrolidin-2-yl)methyl]amino]ethyl]azanium
SMILESCC(C)OC(=O)C1CCC(CN(CC[N+](C)(C)C)C(C)C)N1
InChIInChI=1S/C17H36N3O2/c1-13(2)19(10-11-20(5,6)7)12-15-8-9-16(18-15)17(21)22-14(3)4/h13-16,18H,8-12H2,1-7H3/q+1
InChIKeyZOLQWEYTMXSDIN-UHFFFAOYSA-N
XLogP1.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.49
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[propan-2-yl-[(5-propan-2-yloxycarbonylpyrrolidin-2-yl)methyl]amino]ethyl]azanium?
The IUPAC name of trimethyl-[2-[propan-2-yl-[(5-propan-2-yloxycarbonylpyrrolidin-2-yl)methyl]amino]ethyl]azanium (CID 176601097) is trimethyl-[2-[propan-2-yl-[(5-propan-2-yloxycarbonylpyrrolidin-2-yl)methyl]amino]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[propan-2-yl-[(5-propan-2-yloxycarbonylpyrrolidin-2-yl)methyl]amino]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[propan-2-yl-[(5-propan-2-yloxycarbonylpyrrolidin-2-yl)methyl]amino]ethyl]azanium is CC(C)OC(=O)C1CCC(CN(CC[N+](C)(C)C)C(C)C)N1.
What is the InChIKey of trimethyl-[2-[propan-2-yl-[(5-propan-2-yloxycarbonylpyrrolidin-2-yl)methyl]amino]ethyl]azanium?
The InChIKey is ZOLQWEYTMXSDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N3O2/c1-13(2)19(10-11-20(5,6)7)12-15-8-9-16(18-15)17(21)22-14(3)4/h13-16,18H,8-12H2,1-7H3/q+1.
What are the key properties of trimethyl-[2-[propan-2-yl-[(5-propan-2-yloxycarbonylpyrrolidin-2-yl)methyl]amino]ethyl]azanium?
trimethyl-[2-[propan-2-yl-[(5-propan-2-yloxycarbonylpyrrolidin-2-yl)methyl]amino]ethyl]azanium has a molecular weight of 314.49 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[propan-2-yl-[(5-propan-2-yloxycarbonylpyrrolidin-2-yl)methyl]amino]ethyl]azanium is sourced from PubChem (CID 176601097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).