2,2-di(tetradecoxy)propylideneazanium bromide

C31H64BrNO2 — CID 157322618

IUPAC2,2-di(tetradecoxy)propylideneazanium bromide
SMILESCCCCCCCCCCCCCCOC(C)(C=[NH2+])OCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C31H63NO2.BrH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33-31(3,30-32)34-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h30,32H,4-29H2,1-3H3;1H
InChIKeyBEIRDDLQBAJFEX-UHFFFAOYSA-N
MW562.76 g/mol
LogP5.97
Rot. Bonds29

About 2,2-di(tetradecoxy)propylideneazanium bromide

2,2-di(tetradecoxy)propylideneazanium bromide (PubChem CID 157322618) has the molecular formula C31H64BrNO2 and a molecular weight of 562.76 g/mol. Its IUPAC name is 2,2-di(tetradecoxy)propylideneazanium bromide.

Molecular Properties

Compound Name2,2-di(tetradecoxy)propylideneazanium bromide
PubChem CID157322618
Molecular FormulaC31H64BrNO2
Molecular Weight562.76 g/mol
Exact Mass561.41
IUPAC Name2,2-di(tetradecoxy)propylideneazanium bromide
SMILESCCCCCCCCCCCCCCOC(C)(C=[NH2+])OCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C31H63NO2.BrH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33-31(3,30-32)34-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h30,32H,4-29H2,1-3H3;1H
InChIKeyBEIRDDLQBAJFEX-UHFFFAOYSA-N
XLogP5.97
TPSA44.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 150430521
1-(2-methylbutan-2-yloxy)tetradecane
CID 86191698
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CID 174475120
azane;2-dodecoxypropan-2-ol
CID 87960511
2-dodecoxy-2-methyltetradecane
CID 158074564
9-heptoxy-9-methylhenicosane
CID 91127088
1-(trichloromethoxy)hexane
CID 87956638
1-(2,3-dimethylbutan-2-yloxy)decane
CID 172756117
2,2,2-trihexoxyacetaldehyde
CID 88826510
2-hexoxypropane-1,2-diol
CID 87299743
carbanide;2,2-diheptoxypropan-1-ol;yttrium
CID 58517147
2-decoxy-2-methylbutan-1-ol
CID 152517276

Frequently Asked Questions

What is the IUPAC name of 2,2-di(tetradecoxy)propylideneazanium bromide?
The IUPAC name of 2,2-di(tetradecoxy)propylideneazanium bromide (CID 157322618) is 2,2-di(tetradecoxy)propylideneazanium bromide.
What is the SMILES notation for 2,2-di(tetradecoxy)propylideneazanium bromide?
The canonical SMILES for 2,2-di(tetradecoxy)propylideneazanium bromide is CCCCCCCCCCCCCCOC(C)(C=[NH2+])OCCCCCCCCCCCCCC.[Br-].
What is the InChIKey of 2,2-di(tetradecoxy)propylideneazanium bromide?
The InChIKey is BEIRDDLQBAJFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63NO2.BrH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33-31(3,30-32)34-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h30,32H,4-29H2,1-3H3;1H.
What are the key properties of 2,2-di(tetradecoxy)propylideneazanium bromide?
2,2-di(tetradecoxy)propylideneazanium bromide has a molecular weight of 562.76 g/mol, XLogP of 5.97, 29 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(tetradecoxy)propylideneazanium bromide is sourced from PubChem (CID 157322618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).