benzyl-hexadecyl-dimethylazanium;bis(dihydrogen phosphate);2-hydroxyethylazanium

C27H58N2O9P2 — CID 172792827

IUPACbenzyl-hexadecyl-dimethylazanium;bis(dihydrogen phosphate);2-hydroxyethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O=P([O-])(O)O.O=P([O-])(O)O.[NH3+]CCO
InChIInChI=1S/C25H46N.C2H7NO.2H3O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;3-1-2-4;2*1-5(2,3)4/h17-19,21-22H,4-16,20,23-24H2,1-3H3;4H,1-3H2;2*(H3,1,2,3,4)/q+1;;;/p-1
InChIKeyPUPIXKVDVGJCHK-UHFFFAOYSA-M
MW616.71 g/mol
LogP2.84
Rot. Bonds18

About benzyl-hexadecyl-dimethylazanium;bis(dihydrogen phosphate);2-hydroxyethylazanium

benzyl-hexadecyl-dimethylazanium;bis(dihydrogen phosphate);2-hydroxyethylazanium (PubChem CID 172792827) has the molecular formula C27H58N2O9P2 and a molecular weight of 616.71 g/mol. Its IUPAC name is benzyl-hexadecyl-dimethylazanium;bis(dihydrogen phosphate);2-hydroxyethylazanium.

Molecular Properties

Compound Namebenzyl-hexadecyl-dimethylazanium;bis(dihydrogen phosphate);2-hydroxyethylazanium
PubChem CID172792827
Molecular FormulaC27H58N2O9P2
Molecular Weight616.71 g/mol
Exact Mass616.36
IUPAC Namebenzyl-hexadecyl-dimethylazanium;bis(dihydrogen phosphate);2-hydroxyethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O=P([O-])(O)O.O=P([O-])(O)O.[NH3+]CCO
InChIInChI=1S/C25H46N.C2H7NO.2H3O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;3-1-2-4;2*1-5(2,3)4/h17-19,21-22H,4-16,20,23-24H2,1-3H3;4H,1-3H2;2*(H3,1,2,3,4)/q+1;;;/p-1
InChIKeyPUPIXKVDVGJCHK-UHFFFAOYSA-M
XLogP2.84
TPSA209.05 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 52.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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

benzyl-dodecyl-dimethylazanium;ethanol;chloride
CID 87709845
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
benzyl-dimethyl-octadecylazanium;sulfuric acid
CID 87837990
azane;benzyl-dimethyl-octadecylazanium;hydrochloride
CID 174832079
lithium;benzyl-dimethyl-octadecylazanium;hydride
CID 174582976
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332

Frequently Asked Questions

What is the IUPAC name of benzyl-hexadecyl-dimethylazanium;bis(dihydrogen phosphate);2-hydroxyethylazanium?
The IUPAC name of benzyl-hexadecyl-dimethylazanium;bis(dihydrogen phosphate);2-hydroxyethylazanium (CID 172792827) is benzyl-hexadecyl-dimethylazanium;bis(dihydrogen phosphate);2-hydroxyethylazanium.
What is the SMILES notation for benzyl-hexadecyl-dimethylazanium;bis(dihydrogen phosphate);2-hydroxyethylazanium?
The canonical SMILES for benzyl-hexadecyl-dimethylazanium;bis(dihydrogen phosphate);2-hydroxyethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O=P([O-])(O)O.O=P([O-])(O)O.[NH3+]CCO.
What is the InChIKey of benzyl-hexadecyl-dimethylazanium;bis(dihydrogen phosphate);2-hydroxyethylazanium?
The InChIKey is PUPIXKVDVGJCHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H46N.C2H7NO.2H3O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;3-1-2-4;2*1-5(2,3)4/h17-19,21-22H,4-16,20,23-24H2,1-3H3;4H,1-3H2;2*(H3,1,2,3,4)/q+1;;;/p-1.
What are the key properties of benzyl-hexadecyl-dimethylazanium;bis(dihydrogen phosphate);2-hydroxyethylazanium?
benzyl-hexadecyl-dimethylazanium;bis(dihydrogen phosphate);2-hydroxyethylazanium has a molecular weight of 616.71 g/mol, XLogP of 2.84, 18 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-hexadecyl-dimethylazanium;bis(dihydrogen phosphate);2-hydroxyethylazanium is sourced from PubChem (CID 172792827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).