1,2-di(tetradecoxy)hexan-3-yl-dimethylazanium bromide

C36H76BrNO2 — CID 139900149

IUPAC1,2-di(tetradecoxy)hexan-3-yl-dimethylazanium bromide
SMILESCCCCCCCCCCCCCCOCC(OCCCCCCCCCCCCCC)C(CCC)[NH+](C)C.[Br-]
InChIInChI=1S/C36H75NO2.BrH/c1-6-9-11-13-15-17-19-21-23-25-27-29-32-38-34-36(35(31-8-3)37(4)5)39-33-30-28-26-24-22-20-18-16-14-12-10-7-2;/h35-36H,6-34H2,1-5H3;1H
InChIKeyPQPDMVYWKUHMKG-UHFFFAOYSA-N
MW634.91 g/mol
LogP7.11
Rot. Bonds33

About 1,2-di(tetradecoxy)hexan-3-yl-dimethylazanium bromide

1,2-di(tetradecoxy)hexan-3-yl-dimethylazanium bromide (PubChem CID 139900149) has the molecular formula C36H76BrNO2 and a molecular weight of 634.91 g/mol. Its IUPAC name is 1,2-di(tetradecoxy)hexan-3-yl-dimethylazanium bromide.

Molecular Properties

Compound Name1,2-di(tetradecoxy)hexan-3-yl-dimethylazanium bromide
PubChem CID139900149
Molecular FormulaC36H76BrNO2
Molecular Weight634.91 g/mol
Exact Mass633.51
IUPAC Name1,2-di(tetradecoxy)hexan-3-yl-dimethylazanium bromide
SMILESCCCCCCCCCCCCCCOCC(OCCCCCCCCCCCCCC)C(CCC)[NH+](C)C.[Br-]
InChIInChI=1S/C36H75NO2.BrH/c1-6-9-11-13-15-17-19-21-23-25-27-29-32-38-34-36(35(31-8-3)37(4)5)39-33-30-28-26-24-22-20-18-16-14-12-10-7-2;/h35-36H,6-34H2,1-5H3;1H
InChIKeyPQPDMVYWKUHMKG-UHFFFAOYSA-N
XLogP7.11
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.91
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-di(tetradecoxy)hexan-3-yl-dimethylazanium bromide?
The IUPAC name of 1,2-di(tetradecoxy)hexan-3-yl-dimethylazanium bromide (CID 139900149) is 1,2-di(tetradecoxy)hexan-3-yl-dimethylazanium bromide.
What is the SMILES notation for 1,2-di(tetradecoxy)hexan-3-yl-dimethylazanium bromide?
The canonical SMILES for 1,2-di(tetradecoxy)hexan-3-yl-dimethylazanium bromide is CCCCCCCCCCCCCCOCC(OCCCCCCCCCCCCCC)C(CCC)[NH+](C)C.[Br-].
What is the InChIKey of 1,2-di(tetradecoxy)hexan-3-yl-dimethylazanium bromide?
The InChIKey is PQPDMVYWKUHMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75NO2.BrH/c1-6-9-11-13-15-17-19-21-23-25-27-29-32-38-34-36(35(31-8-3)37(4)5)39-33-30-28-26-24-22-20-18-16-14-12-10-7-2;/h35-36H,6-34H2,1-5H3;1H.
What are the key properties of 1,2-di(tetradecoxy)hexan-3-yl-dimethylazanium bromide?
1,2-di(tetradecoxy)hexan-3-yl-dimethylazanium bromide has a molecular weight of 634.91 g/mol, XLogP of 7.11, 33 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(tetradecoxy)hexan-3-yl-dimethylazanium bromide is sourced from PubChem (CID 139900149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).