3-[bis(2-phosphonoethyl)amino]propyl-dimethyl-octadecylazanium

C27H61N2O6P2+ — CID 90364609

IUPAC3-[bis(2-phosphonoethyl)amino]propyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCN(CCP(=O)(O)O)CCP(=O)(O)O
InChIInChI=1S/C27H60N2O6P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29(2,3)25-20-21-28(22-26-36(30,31)32)23-27-37(33,34)35/h4-27H2,1-3H3,(H3-,30,31,32,33,34,35)/p+1
InChIKeyQSNXBYBOYJGCAL-UHFFFAOYSA-O
MW571.74 g/mol
LogP6.37
Rot. Bonds27

About 3-[bis(2-phosphonoethyl)amino]propyl-dimethyl-octadecylazanium

3-[bis(2-phosphonoethyl)amino]propyl-dimethyl-octadecylazanium (PubChem CID 90364609) has the molecular formula C27H61N2O6P2+ and a molecular weight of 571.74 g/mol. Its IUPAC name is 3-[bis(2-phosphonoethyl)amino]propyl-dimethyl-octadecylazanium.

Molecular Properties

Compound Name3-[bis(2-phosphonoethyl)amino]propyl-dimethyl-octadecylazanium
PubChem CID90364609
Molecular FormulaC27H61N2O6P2+
Molecular Weight571.74 g/mol
Exact Mass571.40
IUPAC Name3-[bis(2-phosphonoethyl)amino]propyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCN(CCP(=O)(O)O)CCP(=O)(O)O
InChIInChI=1S/C27H60N2O6P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29(2,3)25-20-21-28(22-26-36(30,31)32)23-27-37(33,34)35/h4-27H2,1-3H3,(H3-,30,31,32,33,34,35)/p+1
InChIKeyQSNXBYBOYJGCAL-UHFFFAOYSA-O
XLogP6.37
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.74
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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
dimethyl-octadecyl-(3-phosphonopropyl)azanium bromide
CID 118309777
3-[bis(2-phosphonoethyl)amino]propyl-trimethylazanium
CID 118933313
dihydrogen phosphate;dodecyl-dimethyl-nonylazanium
CID 122481275
decyl-dimethyl-octylazanium;dihydrogen phosphate
CID 122481601
dimethyl(dioctadecyl)azanium phosphate
CID 22751703
tris(heptyl-dimethyl-nonylazanium);phosphate
CID 175158605
3-diethoxyphosphorylpropyl-hexadecyl-dimethylazanium;ethane
CID 145097741
dihydrogen phosphate;ethyl-dimethyl-pentylazanium
CID 122482074
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
decyl-[5-[decyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 12958282

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-phosphonoethyl)amino]propyl-dimethyl-octadecylazanium?
The IUPAC name of 3-[bis(2-phosphonoethyl)amino]propyl-dimethyl-octadecylazanium (CID 90364609) is 3-[bis(2-phosphonoethyl)amino]propyl-dimethyl-octadecylazanium.
What is the SMILES notation for 3-[bis(2-phosphonoethyl)amino]propyl-dimethyl-octadecylazanium?
The canonical SMILES for 3-[bis(2-phosphonoethyl)amino]propyl-dimethyl-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCN(CCP(=O)(O)O)CCP(=O)(O)O.
What is the InChIKey of 3-[bis(2-phosphonoethyl)amino]propyl-dimethyl-octadecylazanium?
The InChIKey is QSNXBYBOYJGCAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H60N2O6P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29(2,3)25-20-21-28(22-26-36(30,31)32)23-27-37(33,34)35/h4-27H2,1-3H3,(H3-,30,31,32,33,34,35)/p+1.
What are the key properties of 3-[bis(2-phosphonoethyl)amino]propyl-dimethyl-octadecylazanium?
3-[bis(2-phosphonoethyl)amino]propyl-dimethyl-octadecylazanium has a molecular weight of 571.74 g/mol, XLogP of 6.37, 27 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-phosphonoethyl)amino]propyl-dimethyl-octadecylazanium is sourced from PubChem (CID 90364609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).