[2-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]propyl] (4,4-diphenylcyclohexyl) phosphate;gadolinium(3+)

C38H53GdN3O14P+2 — CID 158691753

IUPAC[2-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]propyl] (4,4-diphenylcyclohexyl) phosphate;gadolinium(3+)
SMILESCOC(=O)CN(CCN(CC(=O)OC)CC(COP(=O)([O-])OC1CCC(c2ccccc2)(c2ccccc2)CC1)N(CC(=O)OC)CC(=O)OC)CC(=O)OC.[Gd+3]
InChIInChI=1S/C38H54N3O14P.Gd/c1-49-33(42)23-39(20-21-40(24-34(43)50-2)25-35(44)51-3)22-31(41(26-36(45)52-4)27-37(46)53-5)28-54-56(47,48)55-32-16-18-38(19-17-32,29-12-8-6-9-13-29)30-14-10-7-11-15-30;/h6-15,31-32H,16-28H2,1-5H3,(H,47,48);/q;+3/p-1
InChIKeyIGKYQSLVGZAEBI-UHFFFAOYSA-M
MW964.07 g/mol
LogP1.56
Rot. Bonds23

About [2-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]propyl] (4,4-diphenylcyclohexyl) phosphate;gadolinium(3+)

[2-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]propyl] (4,4-diphenylcyclohexyl) phosphate;gadolinium(3+) (PubChem CID 158691753) has the molecular formula C38H53GdN3O14P+2 and a molecular weight of 964.07 g/mol. Its IUPAC name is [2-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]propyl] (4,4-diphenylcyclohexyl) phosphate;gadolinium(3+).

Molecular Properties

Compound Name[2-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]propyl] (4,4-diphenylcyclohexyl) phosphate;gadolinium(3+)
PubChem CID158691753
Molecular FormulaC38H53GdN3O14P+2
Molecular Weight964.07 g/mol
Exact Mass964.25
IUPAC Name[2-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]propyl] (4,4-diphenylcyclohexyl) phosphate;gadolinium(3+)
SMILESCOC(=O)CN(CCN(CC(=O)OC)CC(COP(=O)([O-])OC1CCC(c2ccccc2)(c2ccccc2)CC1)N(CC(=O)OC)CC(=O)OC)CC(=O)OC.[Gd+3]
InChIInChI=1S/C38H54N3O14P.Gd/c1-49-33(42)23-39(20-21-40(24-34(43)50-2)25-35(44)51-3)22-31(41(26-36(45)52-4)27-37(46)53-5)28-54-56(47,48)55-32-16-18-38(19-17-32,29-12-8-6-9-13-29)30-14-10-7-11-15-30;/h6-15,31-32H,16-28H2,1-5H3,(H,47,48);/q;+3/p-1
InChIKeyIGKYQSLVGZAEBI-UHFFFAOYSA-M
XLogP1.56
TPSA199.81 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.07
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]propyl] (4,4-diphenylcyclohexyl) phosphate;gadolinium(3+)?
The IUPAC name of [2-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]propyl] (4,4-diphenylcyclohexyl) phosphate;gadolinium(3+) (CID 158691753) is [2-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]propyl] (4,4-diphenylcyclohexyl) phosphate;gadolinium(3+).
What is the SMILES notation for [2-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]propyl] (4,4-diphenylcyclohexyl) phosphate;gadolinium(3+)?
The canonical SMILES for [2-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]propyl] (4,4-diphenylcyclohexyl) phosphate;gadolinium(3+) is COC(=O)CN(CCN(CC(=O)OC)CC(COP(=O)([O-])OC1CCC(c2ccccc2)(c2ccccc2)CC1)N(CC(=O)OC)CC(=O)OC)CC(=O)OC.[Gd+3].
What is the InChIKey of [2-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]propyl] (4,4-diphenylcyclohexyl) phosphate;gadolinium(3+)?
The InChIKey is IGKYQSLVGZAEBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H54N3O14P.Gd/c1-49-33(42)23-39(20-21-40(24-34(43)50-2)25-35(44)51-3)22-31(41(26-36(45)52-4)27-37(46)53-5)28-54-56(47,48)55-32-16-18-38(19-17-32,29-12-8-6-9-13-29)30-14-10-7-11-15-30;/h6-15,31-32H,16-28H2,1-5H3,(H,47,48);/q;+3/p-1.
What are the key properties of [2-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]propyl] (4,4-diphenylcyclohexyl) phosphate;gadolinium(3+)?
[2-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]propyl] (4,4-diphenylcyclohexyl) phosphate;gadolinium(3+) has a molecular weight of 964.07 g/mol, XLogP of 1.56, 23 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]propyl] (4,4-diphenylcyclohexyl) phosphate;gadolinium(3+) is sourced from PubChem (CID 158691753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).