dimethyl-octadecyl-(12-phosphonododecyl)azanium bromide

C32H69BrNO3P — CID 135367903

IUPACdimethyl-octadecyl-(12-phosphonododecyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCP(=O)(O)O.[Br-]
InChIInChI=1S/C32H68NO3P.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-33(2,3)31-28-25-22-19-16-17-20-23-26-29-32-37(34,35)36;/h4-32H2,1-3H3,(H-,34,35,36);1H
InChIKeyCODPEFSDZKOEPJ-UHFFFAOYSA-N
MW626.79 g/mol
LogP7.41
Rot. Bonds30

About dimethyl-octadecyl-(12-phosphonododecyl)azanium bromide

dimethyl-octadecyl-(12-phosphonododecyl)azanium bromide (PubChem CID 135367903) has the molecular formula C32H69BrNO3P and a molecular weight of 626.79 g/mol. Its IUPAC name is dimethyl-octadecyl-(12-phosphonododecyl)azanium bromide.

Molecular Properties

Compound Namedimethyl-octadecyl-(12-phosphonododecyl)azanium bromide
PubChem CID135367903
Molecular FormulaC32H69BrNO3P
Molecular Weight626.79 g/mol
Exact Mass625.42
IUPAC Namedimethyl-octadecyl-(12-phosphonododecyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCP(=O)(O)O.[Br-]
InChIInChI=1S/C32H68NO3P.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-33(2,3)31-28-25-22-19-16-17-20-23-26-29-32-37(34,35)36;/h4-32H2,1-3H3,(H-,34,35,36);1H
InChIKeyCODPEFSDZKOEPJ-UHFFFAOYSA-N
XLogP7.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.79
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-octadecyl-(3-phosphonopropyl)azanium bromide
CID 118309777
dimethyl-octyl-(3-phosphonopropyl)azanium
CID 146680043
hexylphosphonic acid;octylphosphonic acid
CID 155346901
dihydrogen phosphate;dodecyl-dimethyl-nonylazanium
CID 122481275
decyl-dimethyl-octylazanium;dihydrogen phosphate
CID 122481601
3-[bis(2-phosphonoethyl)amino]propyl-dimethyl-octadecylazanium
CID 90364609
dodecylphosphonic acid;phosphoric acid
CID 88779225
octadecylphosphonic acid;zirconium
CID 87308115
CID 86733794
CID 86733794
dimethyl(dioctadecyl)azanium phosphate
CID 22751703
potassium;hexadecylphosphonic acid;hydride
CID 175356287
tris(heptyl-dimethyl-nonylazanium);phosphate
CID 175158605

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecyl-(12-phosphonododecyl)azanium bromide?
The IUPAC name of dimethyl-octadecyl-(12-phosphonododecyl)azanium bromide (CID 135367903) is dimethyl-octadecyl-(12-phosphonododecyl)azanium bromide.
What is the SMILES notation for dimethyl-octadecyl-(12-phosphonododecyl)azanium bromide?
The canonical SMILES for dimethyl-octadecyl-(12-phosphonododecyl)azanium bromide is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCP(=O)(O)O.[Br-].
What is the InChIKey of dimethyl-octadecyl-(12-phosphonododecyl)azanium bromide?
The InChIKey is CODPEFSDZKOEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H68NO3P.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-33(2,3)31-28-25-22-19-16-17-20-23-26-29-32-37(34,35)36;/h4-32H2,1-3H3,(H-,34,35,36);1H.
What are the key properties of dimethyl-octadecyl-(12-phosphonododecyl)azanium bromide?
dimethyl-octadecyl-(12-phosphonododecyl)azanium bromide has a molecular weight of 626.79 g/mol, XLogP of 7.41, 30 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecyl-(12-phosphonododecyl)azanium bromide is sourced from PubChem (CID 135367903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).