tris(butoxycarbonyl)azanium

C15H28NO6+ — CID 173216839

IUPACtris(butoxycarbonyl)azanium
SMILESCCCCOC(=O)[NH+](C(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C15H27NO6/c1-4-7-10-20-13(17)16(14(18)21-11-8-5-2)15(19)22-12-9-6-3/h4-12H2,1-3H3/p+1
InChIKeyDIAMWLAKTDJJQY-UHFFFAOYSA-O
MW318.39 g/mol
LogP2.68
Rot. Bonds9

About tris(butoxycarbonyl)azanium

tris(butoxycarbonyl)azanium (PubChem CID 173216839) has the molecular formula C15H28NO6+ and a molecular weight of 318.39 g/mol. Its IUPAC name is tris(butoxycarbonyl)azanium.

Molecular Properties

Compound Nametris(butoxycarbonyl)azanium
PubChem CID173216839
Molecular FormulaC15H28NO6+
Molecular Weight318.39 g/mol
Exact Mass318.19
IUPAC Nametris(butoxycarbonyl)azanium
SMILESCCCCOC(=O)[NH+](C(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C15H27NO6/c1-4-7-10-20-13(17)16(14(18)21-11-8-5-2)15(19)22-12-9-6-3/h4-12H2,1-3H3/p+1
InChIKeyDIAMWLAKTDJJQY-UHFFFAOYSA-O
XLogP2.68
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl pentyl carbonate
CID 545576
butyl hydrogen carbonate
CID 157271096
hydroxy pentyl carbonate
CID 19883801
butyl 2-acetyl-3-oxobutanoate
CID 4571459
butyl carbamate;hydrochloride
CID 88609650
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
magnesium;dibutyl carbonate;hydride
CID 174500135
butyl carbamate;phosphane
CID 174948771
heptyl octyl carbonate
CID 21498015
CID 159701402
CID 159701402
dioctyl carbonate
CID 174882674
butyl carbamate;hydroiodide
CID 161347358

Frequently Asked Questions

What is the IUPAC name of tris(butoxycarbonyl)azanium?
The IUPAC name of tris(butoxycarbonyl)azanium (CID 173216839) is tris(butoxycarbonyl)azanium.
What is the SMILES notation for tris(butoxycarbonyl)azanium?
The canonical SMILES for tris(butoxycarbonyl)azanium is CCCCOC(=O)[NH+](C(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of tris(butoxycarbonyl)azanium?
The InChIKey is DIAMWLAKTDJJQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H27NO6/c1-4-7-10-20-13(17)16(14(18)21-11-8-5-2)15(19)22-12-9-6-3/h4-12H2,1-3H3/p+1.
What are the key properties of tris(butoxycarbonyl)azanium?
tris(butoxycarbonyl)azanium has a molecular weight of 318.39 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(butoxycarbonyl)azanium is sourced from PubChem (CID 173216839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).