2-iodobenzoate;tetrabutylazanium

C23H40INO2 — CID 156506348

IUPAC2-iodobenzoate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccccc1I
InChIInChI=1S/C16H36N.C7H5IO2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-6-4-2-1-3-5(6)7(9)10/h5-16H2,1-4H3;1-4H,(H,9,10)/q+1;/p-1
InChIKeyFQTYVZYOVDFZAI-UHFFFAOYSA-M
MW489.48 g/mol
LogP5.66
Rot. Bonds13

About 2-iodobenzoate;tetrabutylazanium

2-iodobenzoate;tetrabutylazanium (PubChem CID 156506348) has the molecular formula C23H40INO2 and a molecular weight of 489.48 g/mol. Its IUPAC name is 2-iodobenzoate;tetrabutylazanium.

Molecular Properties

Compound Name2-iodobenzoate;tetrabutylazanium
PubChem CID156506348
Molecular FormulaC23H40INO2
Molecular Weight489.48 g/mol
Exact Mass489.21
IUPAC Name2-iodobenzoate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccccc1I
InChIInChI=1S/C16H36N.C7H5IO2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-6-4-2-1-3-5(6)7(9)10/h5-16H2,1-4H3;1-4H,(H,9,10)/q+1;/p-1
InChIKeyFQTYVZYOVDFZAI-UHFFFAOYSA-M
XLogP5.66
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phthalate;tris(tetrabutylazanium);formate
CID 159902658
2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium
CID 173406267
2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium
CID 159793510
bis(tetrabutylazanium);carbonate
CID 14746847
2-sulfanylbenzoic acid;tetrabutylazanium
CID 174440001
2-methoxycarbonylphenolate;tetrabutylazanium
CID 67244216
potassium 2-pentylbenzoate
CID 175429572
sodium 2-pentylbenzoate
CID 23698943
4-methylbenzoate;tetrabutylazanium
CID 66598661
3-phenylpropanoate;tetrabutylazanium
CID 164672874
magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904

Frequently Asked Questions

What is the IUPAC name of 2-iodobenzoate;tetrabutylazanium?
The IUPAC name of 2-iodobenzoate;tetrabutylazanium (CID 156506348) is 2-iodobenzoate;tetrabutylazanium.
What is the SMILES notation for 2-iodobenzoate;tetrabutylazanium?
The canonical SMILES for 2-iodobenzoate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccccc1I.
What is the InChIKey of 2-iodobenzoate;tetrabutylazanium?
The InChIKey is FQTYVZYOVDFZAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C7H5IO2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-6-4-2-1-3-5(6)7(9)10/h5-16H2,1-4H3;1-4H,(H,9,10)/q+1;/p-1.
What are the key properties of 2-iodobenzoate;tetrabutylazanium?
2-iodobenzoate;tetrabutylazanium has a molecular weight of 489.48 g/mol, XLogP of 5.66, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodobenzoate;tetrabutylazanium is sourced from PubChem (CID 156506348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).