bis(2-hexadecanoyloxypropyl)-dimethylazanium

C40H80NO4+ — CID 87192415

IUPACbis(2-hexadecanoyloxypropyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)C[N+](C)(C)CC(C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H80NO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(42)44-37(3)35-41(5,6)36-38(4)45-40(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-38H,7-36H2,1-6H3/q+1
InChIKeyUCJHSHBDXIJWFU-UHFFFAOYSA-N
MW639.08 g/mol
LogP11.89
Rot. Bonds34

About bis(2-hexadecanoyloxypropyl)-dimethylazanium

bis(2-hexadecanoyloxypropyl)-dimethylazanium (PubChem CID 87192415) has the molecular formula C40H80NO4+ and a molecular weight of 639.08 g/mol. Its IUPAC name is bis(2-hexadecanoyloxypropyl)-dimethylazanium.

Molecular Properties

Compound Namebis(2-hexadecanoyloxypropyl)-dimethylazanium
PubChem CID87192415
Molecular FormulaC40H80NO4+
Molecular Weight639.08 g/mol
Exact Mass638.61
IUPAC Namebis(2-hexadecanoyloxypropyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)C[N+](C)(C)CC(C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H80NO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(42)44-37(3)35-41(5,6)36-38(4)45-40(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-38H,7-36H2,1-6H3/q+1
InChIKeyUCJHSHBDXIJWFU-UHFFFAOYSA-N
XLogP11.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.08
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-hexadecanoyloxypropyl)-dimethylazanium?
The IUPAC name of bis(2-hexadecanoyloxypropyl)-dimethylazanium (CID 87192415) is bis(2-hexadecanoyloxypropyl)-dimethylazanium.
What is the SMILES notation for bis(2-hexadecanoyloxypropyl)-dimethylazanium?
The canonical SMILES for bis(2-hexadecanoyloxypropyl)-dimethylazanium is CCCCCCCCCCCCCCCC(=O)OC(C)C[N+](C)(C)CC(C)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of bis(2-hexadecanoyloxypropyl)-dimethylazanium?
The InChIKey is UCJHSHBDXIJWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80NO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(42)44-37(3)35-41(5,6)36-38(4)45-40(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-38H,7-36H2,1-6H3/q+1.
What are the key properties of bis(2-hexadecanoyloxypropyl)-dimethylazanium?
bis(2-hexadecanoyloxypropyl)-dimethylazanium has a molecular weight of 639.08 g/mol, XLogP of 11.89, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexadecanoyloxypropyl)-dimethylazanium is sourced from PubChem (CID 87192415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).