dimethyl-octadecyl-(3-phosphonopropyl)azanium bromide

C23H51BrNO3P — CID 118309777

IUPACdimethyl-octadecyl-(3-phosphonopropyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCP(=O)(O)O.[Br-]
InChIInChI=1S/C23H50NO3P.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2,3)22-20-23-28(25,26)27;/h4-23H2,1-3H3,(H-,25,26,27);1H
InChIKeyLXSBVPVDAIQPNP-UHFFFAOYSA-N
MW500.54 g/mol
LogP3.90
Rot. Bonds21

About dimethyl-octadecyl-(3-phosphonopropyl)azanium bromide

dimethyl-octadecyl-(3-phosphonopropyl)azanium bromide (PubChem CID 118309777) has the molecular formula C23H51BrNO3P and a molecular weight of 500.54 g/mol. Its IUPAC name is dimethyl-octadecyl-(3-phosphonopropyl)azanium bromide.

Molecular Properties

Compound Namedimethyl-octadecyl-(3-phosphonopropyl)azanium bromide
PubChem CID118309777
Molecular FormulaC23H51BrNO3P
Molecular Weight500.54 g/mol
Exact Mass499.28
IUPAC Namedimethyl-octadecyl-(3-phosphonopropyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCP(=O)(O)O.[Br-]
InChIInChI=1S/C23H50NO3P.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2,3)22-20-23-28(25,26)27;/h4-23H2,1-3H3,(H-,25,26,27);1H
InChIKeyLXSBVPVDAIQPNP-UHFFFAOYSA-N
XLogP3.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.90
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-octyl-(3-phosphonopropyl)azanium
CID 146680043
dimethyl-octadecyl-(12-phosphonododecyl)azanium bromide
CID 135367903
dihydrogen phosphate;dodecyl-dimethyl-nonylazanium
CID 122481275
decyl-dimethyl-octylazanium;dihydrogen phosphate
CID 122481601
3-[bis(2-phosphonoethyl)amino]propyl-dimethyl-octadecylazanium
CID 90364609
dimethyl(dioctadecyl)azanium phosphate
CID 22751703
tris(heptyl-dimethyl-nonylazanium);phosphate
CID 175158605
hexylphosphonic acid;octylphosphonic acid
CID 155346901
docosyl-dimethyl-octylazanium bromide
CID 71367843
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
CID 154726412
6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
CID 175685910
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide
CID 12958279

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecyl-(3-phosphonopropyl)azanium bromide?
The IUPAC name of dimethyl-octadecyl-(3-phosphonopropyl)azanium bromide (CID 118309777) is dimethyl-octadecyl-(3-phosphonopropyl)azanium bromide.
What is the SMILES notation for dimethyl-octadecyl-(3-phosphonopropyl)azanium bromide?
The canonical SMILES for dimethyl-octadecyl-(3-phosphonopropyl)azanium bromide is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCP(=O)(O)O.[Br-].
What is the InChIKey of dimethyl-octadecyl-(3-phosphonopropyl)azanium bromide?
The InChIKey is LXSBVPVDAIQPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H50NO3P.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2,3)22-20-23-28(25,26)27;/h4-23H2,1-3H3,(H-,25,26,27);1H.
What are the key properties of dimethyl-octadecyl-(3-phosphonopropyl)azanium bromide?
dimethyl-octadecyl-(3-phosphonopropyl)azanium bromide has a molecular weight of 500.54 g/mol, XLogP of 3.90, 21 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecyl-(3-phosphonopropyl)azanium bromide is sourced from PubChem (CID 118309777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).