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

C18H38N3O2+ — CID 176601276

IUPACtrimethyl-[2-[propan-2-yl-[2-(5-propan-2-yloxycarbonylpyrrolidin-2-yl)ethyl]amino]ethyl]azanium
SMILESCC(C)OC(=O)C1CCC(CCN(CC[N+](C)(C)C)C(C)C)N1
InChIInChI=1S/C18H38N3O2/c1-14(2)20(12-13-21(5,6)7)11-10-16-8-9-17(19-16)18(22)23-15(3)4/h14-17,19H,8-13H2,1-7H3/q+1
InChIKeyYCONQSSNJUQKCQ-UHFFFAOYSA-N
MW328.52 g/mol
LogP1.87
Rot. Bonds9

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

trimethyl-[2-[propan-2-yl-[2-(5-propan-2-yloxycarbonylpyrrolidin-2-yl)ethyl]amino]ethyl]azanium (PubChem CID 176601276) has the molecular formula C18H38N3O2+ and a molecular weight of 328.52 g/mol. Its IUPAC name is trimethyl-[2-[propan-2-yl-[2-(5-propan-2-yloxycarbonylpyrrolidin-2-yl)ethyl]amino]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[propan-2-yl-[2-(5-propan-2-yloxycarbonylpyrrolidin-2-yl)ethyl]amino]ethyl]azanium
PubChem CID176601276
Molecular FormulaC18H38N3O2+
Molecular Weight328.52 g/mol
Exact Mass328.30
IUPAC Nametrimethyl-[2-[propan-2-yl-[2-(5-propan-2-yloxycarbonylpyrrolidin-2-yl)ethyl]amino]ethyl]azanium
SMILESCC(C)OC(=O)C1CCC(CCN(CC[N+](C)(C)C)C(C)C)N1
InChIInChI=1S/C18H38N3O2/c1-14(2)20(12-13-21(5,6)7)11-10-16-8-9-17(19-16)18(22)23-15(3)4/h14-17,19H,8-13H2,1-7H3/q+1
InChIKeyYCONQSSNJUQKCQ-UHFFFAOYSA-N
XLogP1.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 51.87
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-[2-(5-propan-2-yloxycarbonylpyrrolidin-2-yl)ethyl]amino]ethyl]azanium?
The IUPAC name of trimethyl-[2-[propan-2-yl-[2-(5-propan-2-yloxycarbonylpyrrolidin-2-yl)ethyl]amino]ethyl]azanium (CID 176601276) is trimethyl-[2-[propan-2-yl-[2-(5-propan-2-yloxycarbonylpyrrolidin-2-yl)ethyl]amino]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[propan-2-yl-[2-(5-propan-2-yloxycarbonylpyrrolidin-2-yl)ethyl]amino]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[propan-2-yl-[2-(5-propan-2-yloxycarbonylpyrrolidin-2-yl)ethyl]amino]ethyl]azanium is CC(C)OC(=O)C1CCC(CCN(CC[N+](C)(C)C)C(C)C)N1.
What is the InChIKey of trimethyl-[2-[propan-2-yl-[2-(5-propan-2-yloxycarbonylpyrrolidin-2-yl)ethyl]amino]ethyl]azanium?
The InChIKey is YCONQSSNJUQKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N3O2/c1-14(2)20(12-13-21(5,6)7)11-10-16-8-9-17(19-16)18(22)23-15(3)4/h14-17,19H,8-13H2,1-7H3/q+1.
What are the key properties of trimethyl-[2-[propan-2-yl-[2-(5-propan-2-yloxycarbonylpyrrolidin-2-yl)ethyl]amino]ethyl]azanium?
trimethyl-[2-[propan-2-yl-[2-(5-propan-2-yloxycarbonylpyrrolidin-2-yl)ethyl]amino]ethyl]azanium has a molecular weight of 328.52 g/mol, XLogP of 1.87, 9 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-[2-(5-propan-2-yloxycarbonylpyrrolidin-2-yl)ethyl]amino]ethyl]azanium is sourced from PubChem (CID 176601276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).