trimethyl-[4-[3-(octylcarbamoyloxy)-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium iodide

C20H36IN3O3 — CID 18960498

IUPACtrimethyl-[4-[3-(octylcarbamoyloxy)-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium iodide
SMILESCCCCCCCCNC(=O)OC1CCN(CC#CC[N+](C)(C)C)C1=O.[I-]
InChIInChI=1S/C20H35N3O3.HI/c1-5-6-7-8-9-10-14-21-20(25)26-18-13-16-22(19(18)24)15-11-12-17-23(2,3)4;/h18H,5-10,13-17H2,1-4H3;1H
InChIKeyKCAGJNDPLRMYMD-UHFFFAOYSA-N
MW493.43 g/mol
LogP-0.61
Rot. Bonds10

About trimethyl-[4-[3-(octylcarbamoyloxy)-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium iodide

trimethyl-[4-[3-(octylcarbamoyloxy)-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium iodide (PubChem CID 18960498) has the molecular formula C20H36IN3O3 and a molecular weight of 493.43 g/mol. Its IUPAC name is trimethyl-[4-[3-(octylcarbamoyloxy)-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[4-[3-(octylcarbamoyloxy)-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium iodide
PubChem CID18960498
Molecular FormulaC20H36IN3O3
Molecular Weight493.43 g/mol
Exact Mass493.18
IUPAC Nametrimethyl-[4-[3-(octylcarbamoyloxy)-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium iodide
SMILESCCCCCCCCNC(=O)OC1CCN(CC#CC[N+](C)(C)C)C1=O.[I-]
InChIInChI=1S/C20H35N3O3.HI/c1-5-6-7-8-9-10-14-21-20(25)26-18-13-16-22(19(18)24)15-11-12-17-23(2,3)4;/h18H,5-10,13-17H2,1-4H3;1H
InChIKeyKCAGJNDPLRMYMD-UHFFFAOYSA-N
XLogP-0.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[3-(octylcarbamoyloxy)-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium iodide?
The IUPAC name of trimethyl-[4-[3-(octylcarbamoyloxy)-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium iodide (CID 18960498) is trimethyl-[4-[3-(octylcarbamoyloxy)-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium iodide.
What is the SMILES notation for trimethyl-[4-[3-(octylcarbamoyloxy)-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium iodide?
The canonical SMILES for trimethyl-[4-[3-(octylcarbamoyloxy)-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium iodide is CCCCCCCCNC(=O)OC1CCN(CC#CC[N+](C)(C)C)C1=O.[I-].
What is the InChIKey of trimethyl-[4-[3-(octylcarbamoyloxy)-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium iodide?
The InChIKey is KCAGJNDPLRMYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3.HI/c1-5-6-7-8-9-10-14-21-20(25)26-18-13-16-22(19(18)24)15-11-12-17-23(2,3)4;/h18H,5-10,13-17H2,1-4H3;1H.
What are the key properties of trimethyl-[4-[3-(octylcarbamoyloxy)-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium iodide?
trimethyl-[4-[3-(octylcarbamoyloxy)-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium iodide has a molecular weight of 493.43 g/mol, XLogP of -0.61, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[3-(octylcarbamoyloxy)-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium iodide is sourced from PubChem (CID 18960498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).