3,8-diamino-3-trityloctanoic acid

C27H32N2O2 — CID 142728683

IUPAC3,8-diamino-3-trityloctanoic acid
SMILESNCCCCCC(N)(CC(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32N2O2/c28-20-12-4-11-19-26(29,21-25(30)31)27(22-13-5-1-6-14-22,23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-3,5-10,13-18H,4,11-12,19-21,28-29H2,(H,30,31)
InChIKeyOHLCBHBEUSQINB-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.71
Rot. Bonds11

About 3,8-diamino-3-trityloctanoic acid

3,8-diamino-3-trityloctanoic acid (PubChem CID 142728683) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 3,8-diamino-3-trityloctanoic acid.

Molecular Properties

Compound Name3,8-diamino-3-trityloctanoic acid
PubChem CID142728683
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name3,8-diamino-3-trityloctanoic acid
SMILESNCCCCCC(N)(CC(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32N2O2/c28-20-12-4-11-19-26(29,21-25(30)31)27(22-13-5-1-6-14-22,23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-3,5-10,13-18H,4,11-12,19-21,28-29H2,(H,30,31)
InChIKeyOHLCBHBEUSQINB-UHFFFAOYSA-N
XLogP4.71
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.71
H-Bond Donors ≤ 53
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 3,8-diamino-3-trityloctanoic acid?
The IUPAC name of 3,8-diamino-3-trityloctanoic acid (CID 142728683) is 3,8-diamino-3-trityloctanoic acid.
What is the SMILES notation for 3,8-diamino-3-trityloctanoic acid?
The canonical SMILES for 3,8-diamino-3-trityloctanoic acid is NCCCCCC(N)(CC(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3,8-diamino-3-trityloctanoic acid?
The InChIKey is OHLCBHBEUSQINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c28-20-12-4-11-19-26(29,21-25(30)31)27(22-13-5-1-6-14-22,23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-3,5-10,13-18H,4,11-12,19-21,28-29H2,(H,30,31).
What are the key properties of 3,8-diamino-3-trityloctanoic acid?
3,8-diamino-3-trityloctanoic acid has a molecular weight of 416.57 g/mol, XLogP of 4.71, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diamino-3-trityloctanoic acid is sourced from PubChem (CID 142728683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).