phthalate;tris(tetrabutylazanium);formate

C57H113N3O6 — CID 159902658

IUPACphthalate;tris(tetrabutylazanium);formate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccccc1C(=O)[O-].O=C[O-]
InChIInChI=1S/3C16H36N.C8H6O4.CH2O2/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-7(10)5-3-1-2-4-6(5)8(11)12;2-1-3/h3*5-16H2,1-4H3;1-4H,(H,9,10)(H,11,12);1H,(H,2,3)/q3*+1;;/p-3
InChIKeyNWDWGKGQONJEHF-UHFFFAOYSA-K
MW936.55 g/mol
LogP11.79
Rot. Bonds38

About phthalate;tris(tetrabutylazanium);formate

phthalate;tris(tetrabutylazanium);formate (PubChem CID 159902658) has the molecular formula C57H113N3O6 and a molecular weight of 936.55 g/mol. Its IUPAC name is phthalate;tris(tetrabutylazanium);formate.

Molecular Properties

Compound Namephthalate;tris(tetrabutylazanium);formate
PubChem CID159902658
Molecular FormulaC57H113N3O6
Molecular Weight936.55 g/mol
Exact Mass935.86
IUPAC Namephthalate;tris(tetrabutylazanium);formate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccccc1C(=O)[O-].O=C[O-]
InChIInChI=1S/3C16H36N.C8H6O4.CH2O2/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-7(10)5-3-1-2-4-6(5)8(11)12;2-1-3/h3*5-16H2,1-4H3;1-4H,(H,9,10)(H,11,12);1H,(H,2,3)/q3*+1;;/p-3
InChIKeyNWDWGKGQONJEHF-UHFFFAOYSA-K
XLogP11.79
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.55
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-iodobenzoate;tetrabutylazanium
CID 156506348
2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium
CID 173406267
2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium
CID 159793510
bis(tetrabutylazanium);carbonate
CID 14746847
2-(pentylcarbamoyl)benzoate
CID 7429981
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
2-heptoxycarbonylbenzoate
CID 122715476
2-undecoxycarbonylbenzoate
CID 18752402

Frequently Asked Questions

What is the IUPAC name of phthalate;tris(tetrabutylazanium);formate?
The IUPAC name of phthalate;tris(tetrabutylazanium);formate (CID 159902658) is phthalate;tris(tetrabutylazanium);formate.
What is the SMILES notation for phthalate;tris(tetrabutylazanium);formate?
The canonical SMILES for phthalate;tris(tetrabutylazanium);formate is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccccc1C(=O)[O-].O=C[O-].
What is the InChIKey of phthalate;tris(tetrabutylazanium);formate?
The InChIKey is NWDWGKGQONJEHF-UHFFFAOYSA-K. The full InChI is InChI=1S/3C16H36N.C8H6O4.CH2O2/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-7(10)5-3-1-2-4-6(5)8(11)12;2-1-3/h3*5-16H2,1-4H3;1-4H,(H,9,10)(H,11,12);1H,(H,2,3)/q3*+1;;/p-3.
What are the key properties of phthalate;tris(tetrabutylazanium);formate?
phthalate;tris(tetrabutylazanium);formate has a molecular weight of 936.55 g/mol, XLogP of 11.79, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phthalate;tris(tetrabutylazanium);formate is sourced from PubChem (CID 159902658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).