diazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)

C51H98GdN6O17P — CID 161276401

IUPACdiazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC.[Gd+3].[NH4+].[NH4+]
InChIInChI=1S/C51H95N4O17P.Gd.2H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-50(65)69-42-44(72-51(66)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)43-71-73(67,68)70-36-31-52-45(56)37-54(39-47(59)60)34-32-53(38-46(57)58)33-35-55(40-48(61)62)41-49(63)64;;;/h44H,3-43H2,1-2H3,(H,52,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,67,68);;2*1H3/q;+3;;/p-3/t44-;;;/m1.../s1
InChIKeyHRBGJGXRSJQNBG-JKJNHEGVSA-K
MW1255.59 g/mol
LogP2.68
Rot. Bonds54

About diazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)

diazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+) (PubChem CID 161276401) has the molecular formula C51H98GdN6O17P and a molecular weight of 1255.59 g/mol. Its IUPAC name is diazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+).

Molecular Properties

Compound Namediazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)
PubChem CID161276401
Molecular FormulaC51H98GdN6O17P
Molecular Weight1255.59 g/mol
Exact Mass1255.60
IUPAC Namediazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC.[Gd+3].[NH4+].[NH4+]
InChIInChI=1S/C51H95N4O17P.Gd.2H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-50(65)69-42-44(72-51(66)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)43-71-73(67,68)70-36-31-52-45(56)37-54(39-47(59)60)34-32-53(38-46(57)58)33-35-55(40-48(61)62)41-49(63)64;;;/h44H,3-43H2,1-2H3,(H,52,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,67,68);;2*1H3/q;+3;;/p-3/t44-;;;/m1.../s1
InChIKeyHRBGJGXRSJQNBG-JKJNHEGVSA-K
XLogP2.68
TPSA383.53 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds54
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.59
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze diazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+) with MolForge

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Related Compounds

2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate
CID 158908155
azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate
CID 172897774
2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
CID 165429914
2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate
CID 160658470
[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate
CID 86289463
2-(6-azaniumylhexanoylamino)ethyl 2,3-di(hexadecanoyloxy)propyl phosphate
CID 75250396
disodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate
CID 11263066
3-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]propanoic acid
CID 101424622
[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(octanoylamino)ethyl phosphate
CID 91666433
2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
CID 59984017
bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(dimethylamino)ethyl phosphate
CID 101048334

Frequently Asked Questions

What is the IUPAC name of diazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)?
The IUPAC name of diazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+) (CID 161276401) is diazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+).
What is the SMILES notation for diazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)?
The canonical SMILES for diazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+) is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC.[Gd+3].[NH4+].[NH4+].
What is the InChIKey of diazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)?
The InChIKey is HRBGJGXRSJQNBG-JKJNHEGVSA-K. The full InChI is InChI=1S/C51H95N4O17P.Gd.2H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-50(65)69-42-44(72-51(66)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)43-71-73(67,68)70-36-31-52-45(56)37-54(39-47(59)60)34-32-53(38-46(57)58)33-35-55(40-48(61)62)41-49(63)64;;;/h44H,3-43H2,1-2H3,(H,52,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,67,68);;2*1H3/q;+3;;/p-3/t44-;;;/m1.../s1.
What are the key properties of diazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)?
diazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+) has a molecular weight of 1255.59 g/mol, XLogP of 2.68, 54 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+) is sourced from PubChem (CID 161276401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).