triazanium;tribenzoate

C21H27N3O6 — CID 161450646

IUPACtriazanium;tribenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[NH4+].[NH4+].[NH4+]
InChIInChI=1S/3C7H6O2.3H3N/c3*8-7(9)6-4-2-1-3-5-6;;;/h3*1-5H,(H,8,9);3*1H3
InChIKeySNTDQHUUNJMJTF-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.28
Rot. Bonds3

About triazanium;tribenzoate

triazanium;tribenzoate (PubChem CID 161450646) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is triazanium;tribenzoate.

Molecular Properties

Compound Nametriazanium;tribenzoate
PubChem CID161450646
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Nametriazanium;tribenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[NH4+].[NH4+].[NH4+]
InChIInChI=1S/3C7H6O2.3H3N/c3*8-7(9)6-4-2-1-3-5-6;;;/h3*1-5H,(H,8,9);3*1H3
InChIKeySNTDQHUUNJMJTF-UHFFFAOYSA-N
XLogP1.28
TPSA229.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

azanium benzoate
CID 15830
cerium(3+) tribenzoate
CID 6452877
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
copper tribenzoate
CID 158096746
ruthenium(4+) tetrabenzoate
CID 173321421
calcium dibenzoate
CID 90470399
cadmium(2+) benzoate
CID 22051861
platinum(4+) tetrabenzoate
CID 173022810
barium(2+) benzoate
CID 22608800
cadmium benzoate
CID 170839001

Frequently Asked Questions

What is the IUPAC name of triazanium;tribenzoate?
The IUPAC name of triazanium;tribenzoate (CID 161450646) is triazanium;tribenzoate.
What is the SMILES notation for triazanium;tribenzoate?
The canonical SMILES for triazanium;tribenzoate is O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[NH4+].[NH4+].[NH4+].
What is the InChIKey of triazanium;tribenzoate?
The InChIKey is SNTDQHUUNJMJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H6O2.3H3N/c3*8-7(9)6-4-2-1-3-5-6;;;/h3*1-5H,(H,8,9);3*1H3.
What are the key properties of triazanium;tribenzoate?
triazanium;tribenzoate has a molecular weight of 417.46 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triazanium;tribenzoate is sourced from PubChem (CID 161450646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).