heptadecane;triphenylphosphanium;bromide

C35H52BrP — CID 18781891

IUPACheptadecane;triphenylphosphanium;bromide
SMILESCCCCCCCCCCCCCCCCC.[Br-].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C17H36.BrH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;/h1-15H;3-17H2,1-2H3;1H
InChIKeyZWNYVGMYEVTYPX-UHFFFAOYSA-N
MW583.68 g/mol
LogP7.06
Rot. Bonds17

About heptadecane;triphenylphosphanium;bromide

heptadecane;triphenylphosphanium;bromide (PubChem CID 18781891) has the molecular formula C35H52BrP and a molecular weight of 583.68 g/mol. Its IUPAC name is heptadecane;triphenylphosphanium;bromide.

Molecular Properties

Compound Nameheptadecane;triphenylphosphanium;bromide
PubChem CID18781891
Molecular FormulaC35H52BrP
Molecular Weight583.68 g/mol
Exact Mass582.30
IUPAC Nameheptadecane;triphenylphosphanium;bromide
SMILESCCCCCCCCCCCCCCCCC.[Br-].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C17H36.BrH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;/h1-15H;3-17H2,1-2H3;1H
InChIKeyZWNYVGMYEVTYPX-UHFFFAOYSA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of heptadecane;triphenylphosphanium;bromide?
The IUPAC name of heptadecane;triphenylphosphanium;bromide (CID 18781891) is heptadecane;triphenylphosphanium;bromide.
What is the SMILES notation for heptadecane;triphenylphosphanium;bromide?
The canonical SMILES for heptadecane;triphenylphosphanium;bromide is CCCCCCCCCCCCCCCCC.[Br-].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of heptadecane;triphenylphosphanium;bromide?
The InChIKey is ZWNYVGMYEVTYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C17H36.BrH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;/h1-15H;3-17H2,1-2H3;1H.
What are the key properties of heptadecane;triphenylphosphanium;bromide?
heptadecane;triphenylphosphanium;bromide has a molecular weight of 583.68 g/mol, XLogP of 7.06, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecane;triphenylphosphanium;bromide is sourced from PubChem (CID 18781891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).