2-[18-hydroxyoctadecoxy-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phosphoryl]oxyethyl-trimethylazanium

C36H72N4O10P+ — CID 155616858

IUPAC2-[18-hydroxyoctadecoxy-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(CC1CN(CC(=O)O)CCN(CC(=O)O)CCN1CC(=O)O)OCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C36H71N4O10P/c1-40(2,3)24-27-50-51(48,49-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-25-41)32-33-28-38(30-35(44)45)21-20-37(29-34(42)43)22-23-39(33)31-36(46)47/h33,41H,4-32H2,1-3H3,(H2-,42,43,44,45,46,47)/p+1
InChIKeyTZEIGUNSAMUGON-UHFFFAOYSA-O
MW751.96 g/mol
LogP4.69
Rot. Bonds31

About 2-[18-hydroxyoctadecoxy-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phosphoryl]oxyethyl-trimethylazanium

2-[18-hydroxyoctadecoxy-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 155616858) has the molecular formula C36H72N4O10P+ and a molecular weight of 751.96 g/mol. Its IUPAC name is 2-[18-hydroxyoctadecoxy-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[18-hydroxyoctadecoxy-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phosphoryl]oxyethyl-trimethylazanium
PubChem CID155616858
Molecular FormulaC36H72N4O10P+
Molecular Weight751.96 g/mol
Exact Mass751.50
IUPAC Name2-[18-hydroxyoctadecoxy-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(CC1CN(CC(=O)O)CCN(CC(=O)O)CCN1CC(=O)O)OCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C36H71N4O10P/c1-40(2,3)24-27-50-51(48,49-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-25-41)32-33-28-38(30-35(44)45)21-20-37(29-34(42)43)22-23-39(33)31-36(46)47/h33,41H,4-32H2,1-3H3,(H2-,42,43,44,45,46,47)/p+1
InChIKeyTZEIGUNSAMUGON-UHFFFAOYSA-O
XLogP4.69
TPSA177.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.96
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

2-[hydroxy-[20-oxo-21-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]henicosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 158880216
2-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19936259
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
2-[hydroxy-[18-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]octadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 129117863
2-[4,7,10-tris(carboxymethyl)-6-[3-(prop-2-enoylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 58173677
2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 145309569
2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]acetic acid
CID 83817785
ethane;2-[4,7,10-tris(carboxymethyl)-6-[3-(4-methylphenyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170966263
ethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 145309568
2-[2,3-bis[(6-carboxy-2-pyridinyl)methylamino]propyl-(18-hydroxyoctadecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 155616840
2-hydroxyethyl-dimethyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]azanium
CID 53343856
32-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydotriacontyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11366358

Frequently Asked Questions

What is the IUPAC name of 2-[18-hydroxyoctadecoxy-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[18-hydroxyoctadecoxy-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phosphoryl]oxyethyl-trimethylazanium (CID 155616858) is 2-[18-hydroxyoctadecoxy-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[18-hydroxyoctadecoxy-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[18-hydroxyoctadecoxy-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(CC1CN(CC(=O)O)CCN(CC(=O)O)CCN1CC(=O)O)OCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of 2-[18-hydroxyoctadecoxy-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is TZEIGUNSAMUGON-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H71N4O10P/c1-40(2,3)24-27-50-51(48,49-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-25-41)32-33-28-38(30-35(44)45)21-20-37(29-34(42)43)22-23-39(33)31-36(46)47/h33,41H,4-32H2,1-3H3,(H2-,42,43,44,45,46,47)/p+1.
What are the key properties of 2-[18-hydroxyoctadecoxy-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phosphoryl]oxyethyl-trimethylazanium?
2-[18-hydroxyoctadecoxy-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 751.96 g/mol, XLogP of 4.69, 31 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[18-hydroxyoctadecoxy-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 155616858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).