4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium

C14H18ClN2O2+ — CID 4022

IUPAC4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium
SMILESC[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H17ClN2O2/c1-17(2,3)9-4-5-10-19-14(18)16-13-8-6-7-12(15)11-13/h6-8,11H,9-10H2,1-3H3/p+1
InChIKeyDDKOMKXCUXCQBS-UHFFFAOYSA-O
MW281.76 g/mol
LogP2.60
Rot. Bonds3

About 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium

4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium (PubChem CID 4022) has the molecular formula C14H18ClN2O2+ and a molecular weight of 281.76 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium.

Molecular Properties

Compound Name4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium
PubChem CID4022
Molecular FormulaC14H18ClN2O2+
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC Name4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium
SMILESC[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H17ClN2O2/c1-17(2,3)9-4-5-10-19-14(18)16-13-8-6-7-12(15)11-13/h6-8,11H,9-10H2,1-3H3/p+1
InChIKeyDDKOMKXCUXCQBS-UHFFFAOYSA-O
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium?
The IUPAC name of 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium (CID 4022) is 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium.
What is the SMILES notation for 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium?
The canonical SMILES for 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium is C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium?
The InChIKey is DDKOMKXCUXCQBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17ClN2O2/c1-17(2,3)9-4-5-10-19-14(18)16-13-8-6-7-12(15)11-13/h6-8,11H,9-10H2,1-3H3/p+1.
What are the key properties of 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium?
4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium has a molecular weight of 281.76 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium is sourced from PubChem (CID 4022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).