6-(tritylamino)hexylazanium acetate

C27H34N2O2 — CID 171034868

IUPAC6-(tritylamino)hexylazanium acetate
SMILESCC(=O)[O-].[NH3+]CCCCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30N2.C2H4O2/c26-20-12-1-2-13-21-27-25(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;1-2(3)4/h3-11,14-19,27H,1-2,12-13,20-21,26H2;1H3,(H,3,4)
InChIKeyDTBUBVPQHYKPPS-UHFFFAOYSA-N
MW418.58 g/mol
LogP3.13
Rot. Bonds10

About 6-(tritylamino)hexylazanium acetate

6-(tritylamino)hexylazanium acetate (PubChem CID 171034868) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 6-(tritylamino)hexylazanium acetate.

Molecular Properties

Compound Name6-(tritylamino)hexylazanium acetate
PubChem CID171034868
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name6-(tritylamino)hexylazanium acetate
SMILESCC(=O)[O-].[NH3+]CCCCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30N2.C2H4O2/c26-20-12-1-2-13-21-27-25(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;1-2(3)4/h3-11,14-19,27H,1-2,12-13,20-21,26H2;1H3,(H,3,4)
InChIKeyDTBUBVPQHYKPPS-UHFFFAOYSA-N
XLogP3.13
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(tritylamino)hexylazanium acetate?
The IUPAC name of 6-(tritylamino)hexylazanium acetate (CID 171034868) is 6-(tritylamino)hexylazanium acetate.
What is the SMILES notation for 6-(tritylamino)hexylazanium acetate?
The canonical SMILES for 6-(tritylamino)hexylazanium acetate is CC(=O)[O-].[NH3+]CCCCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-(tritylamino)hexylazanium acetate?
The InChIKey is DTBUBVPQHYKPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2.C2H4O2/c26-20-12-1-2-13-21-27-25(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;1-2(3)4/h3-11,14-19,27H,1-2,12-13,20-21,26H2;1H3,(H,3,4).
What are the key properties of 6-(tritylamino)hexylazanium acetate?
6-(tritylamino)hexylazanium acetate has a molecular weight of 418.58 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tritylamino)hexylazanium acetate is sourced from PubChem (CID 171034868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).