CID 165124058

C20H38BNO6 — CID 165124058

IUPAC—
SMILESCCCC(=O)OC(C[N+](CC)(CC)CC)(OC(=O)CCC)OC(=O)CCC.[B-]
InChIInChI=1S/C20H38NO6.B/c1-7-13-17(22)25-20(26-18(23)14-8-2,27-19(24)15-9-3)16-21(10-4,11-5)12-6;/h7-16H2,1-6H3;/q+1;-1
InChIKeyYMWZAROSGREHLL-UHFFFAOYSA-N
MW399.34 g/mol
LogP3.17
Rot. Bonds14

About CID 165124058

CID 165124058 (PubChem CID 165124058) has the molecular formula C20H38BNO6 and a molecular weight of 399.34 g/mol.

Molecular Properties

Compound NameCID 165124058
PubChem CID165124058
Molecular FormulaC20H38BNO6
Molecular Weight399.34 g/mol
Exact Mass399.28
IUPAC Name—
SMILESCCCC(=O)OC(C[N+](CC)(CC)CC)(OC(=O)CCC)OC(=O)CCC.[B-]
InChIInChI=1S/C20H38NO6.B/c1-7-13-17(22)25-20(26-18(23)14-8-2,27-19(24)15-9-3)16-21(10-4,11-5)12-6;/h7-16H2,1-6H3;/q+1;-1
InChIKeyYMWZAROSGREHLL-UHFFFAOYSA-N
XLogP3.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tripropyl-[3,3,3-tri(butanoyloxy)propyl]azanium
CID 165124048
tributyl-[4,4,4-tri(butanoyloxy)butyl]azanium
CID 165124050
2-sulfanylpropan-2-yl butanoate
CID 142081562
1,1-di(docosanoyloxy)propyl docosanoate
CID 140737252
dibutanoyl butanedioate
CID 88643975
3-ethyloctan-3-yl butanoate
CID 154020166
sodium;butanoyl butanoate;hydride
CID 173362700
ethyl (1,2-13C2)butanoate
CID 157463359
chromium;methyl butanoate
CID 174781983
methyl butanoate;tetrahydrochloride
CID 173289582
ethyl butanoate
CID 7762
2,2-dimethylpropyl 2-butanoyloxy-2-methylpropanoate
CID 163209297

Frequently Asked Questions

What is the IUPAC name of CID 165124058?
The IUPAC name of CID 165124058 (CID 165124058) is not available.
What is the SMILES notation for CID 165124058?
The canonical SMILES for CID 165124058 is CCCC(=O)OC(C[N+](CC)(CC)CC)(OC(=O)CCC)OC(=O)CCC.[B-].
What is the InChIKey of CID 165124058?
The InChIKey is YMWZAROSGREHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38NO6.B/c1-7-13-17(22)25-20(26-18(23)14-8-2,27-19(24)15-9-3)16-21(10-4,11-5)12-6;/h7-16H2,1-6H3;/q+1;-1.
What are the key properties of CID 165124058?
CID 165124058 has a molecular weight of 399.34 g/mol, XLogP of 3.17, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165124058 is sourced from PubChem (CID 165124058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).