2-[hydroxy-[20-oxo-21-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]henicosoxy]phosphoryl]oxyethyl-trimethylazanium

C40H79N5O11P+ — CID 158880216

IUPAC2-[hydroxy-[20-oxo-21-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]henicosoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCCCCCCCCCCCC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C40H78N5O11P/c1-45(2,3)30-32-56-57(53,54)55-31-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-37(46)33-41-22-24-42(34-38(47)48)26-28-44(36-40(51)52)29-27-43(25-23-41)35-39(49)50/h4-36H2,1-3H3,(H3-,47,48,49,50,51,52,53,54)/p+1
InChIKeyDYVDFGNBPNKRFA-UHFFFAOYSA-O
MW837.07 g/mol
LogP4.89
Rot. Bonds33

About 2-[hydroxy-[20-oxo-21-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]henicosoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[20-oxo-21-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]henicosoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 158880216) has the molecular formula C40H79N5O11P+ and a molecular weight of 837.07 g/mol. Its IUPAC name is 2-[hydroxy-[20-oxo-21-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]henicosoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[20-oxo-21-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]henicosoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID158880216
Molecular FormulaC40H79N5O11P+
Molecular Weight837.07 g/mol
Exact Mass836.55
IUPAC Name2-[hydroxy-[20-oxo-21-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]henicosoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCCCCCCCCCCCC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C40H78N5O11P/c1-45(2,3)30-32-56-57(53,54)55-31-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-37(46)33-41-22-24-42(34-38(47)48)26-28-44(36-40(51)52)29-27-43(25-23-41)35-39(49)50/h4-36H2,1-3H3,(H3-,47,48,49,50,51,52,53,54)/p+1
InChIKeyDYVDFGNBPNKRFA-UHFFFAOYSA-O
XLogP4.89
TPSA197.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.07
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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'}

Analyze 2-[hydroxy-[20-oxo-21-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]henicosoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

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-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698
2-[hydroxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]oxyethyl-trimethylazanium
CID 46780954
2-[18-hydroxyoctadecoxy-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phosphoryl]oxyethyl-trimethylazanium
CID 155616858
2-[4,7-bis(carboxymethyl)-10-[5-[2,3-di(butanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 162289927
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
2-[5-(2-adamantyl)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10068811
2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 67502629
2-[[2-(4-carboxybutoxy)-3-(15-carboxypentadecoxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 46194598
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87337635
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[20-oxo-21-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]henicosoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[20-oxo-21-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]henicosoxy]phosphoryl]oxyethyl-trimethylazanium (CID 158880216) is 2-[hydroxy-[20-oxo-21-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]henicosoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[20-oxo-21-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]henicosoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[20-oxo-21-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]henicosoxy]phosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCCCCCCCCCCCC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[hydroxy-[20-oxo-21-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]henicosoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is DYVDFGNBPNKRFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H78N5O11P/c1-45(2,3)30-32-56-57(53,54)55-31-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-37(46)33-41-22-24-42(34-38(47)48)26-28-44(36-40(51)52)29-27-43(25-23-41)35-39(49)50/h4-36H2,1-3H3,(H3-,47,48,49,50,51,52,53,54)/p+1.
What are the key properties of 2-[hydroxy-[20-oxo-21-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]henicosoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[20-oxo-21-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]henicosoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 837.07 g/mol, XLogP of 4.89, 33 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[20-oxo-21-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]henicosoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 158880216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).