2-[6,12-bis(carboxylatomethyl)-3,15-didodecyl-4,14-dioxo-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(21),17,19-trien-9-yl]acetate;gadolinium(3+)

C45H75GdN6O8 — CID 11700826

IUPAC2-[6,12-bis(carboxylatomethyl)-3,15-didodecyl-4,14-dioxo-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(21),17,19-trien-9-yl]acetate;gadolinium(3+)
SMILESCCCCCCCCCCCCN1Cc2cccc(n2)CN(CCCCCCCCCCCC)C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1=O.[Gd+3]
InChIInChI=1S/C45H78N6O8.Gd/c1-3-5-7-9-11-13-15-17-19-21-26-50-32-39-24-23-25-40(46-39)33-51(27-22-20-18-16-14-12-10-8-6-4-2)42(53)35-49(38-45(58)59)31-29-47(36-43(54)55)28-30-48(34-41(50)52)37-44(56)57;/h23-25H,3-22,26-38H2,1-2H3,(H,54,55)(H,56,57)(H,58,59);/q;+3/p-3
InChIKeyMEJUXGXAODHECZ-UHFFFAOYSA-K
MW985.38 g/mol
LogP2.75
Rot. Bonds28

About 2-[6,12-bis(carboxylatomethyl)-3,15-didodecyl-4,14-dioxo-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(21),17,19-trien-9-yl]acetate;gadolinium(3+)

2-[6,12-bis(carboxylatomethyl)-3,15-didodecyl-4,14-dioxo-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(21),17,19-trien-9-yl]acetate;gadolinium(3+) (PubChem CID 11700826) has the molecular formula C45H75GdN6O8 and a molecular weight of 985.38 g/mol. Its IUPAC name is 2-[6,12-bis(carboxylatomethyl)-3,15-didodecyl-4,14-dioxo-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(21),17,19-trien-9-yl]acetate;gadolinium(3+).

Molecular Properties

Compound Name2-[6,12-bis(carboxylatomethyl)-3,15-didodecyl-4,14-dioxo-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(21),17,19-trien-9-yl]acetate;gadolinium(3+)
PubChem CID11700826
Molecular FormulaC45H75GdN6O8
Molecular Weight985.38 g/mol
Exact Mass985.49
IUPAC Name2-[6,12-bis(carboxylatomethyl)-3,15-didodecyl-4,14-dioxo-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(21),17,19-trien-9-yl]acetate;gadolinium(3+)
SMILESCCCCCCCCCCCCN1Cc2cccc(n2)CN(CCCCCCCCCCCC)C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1=O.[Gd+3]
InChIInChI=1S/C45H78N6O8.Gd/c1-3-5-7-9-11-13-15-17-19-21-26-50-32-39-24-23-25-40(46-39)33-51(27-22-20-18-16-14-12-10-8-6-4-2)42(53)35-49(38-45(58)59)31-29-47(36-43(54)55)28-30-48(34-41(50)52)37-44(56)57;/h23-25H,3-22,26-38H2,1-2H3,(H,54,55)(H,56,57)(H,58,59);/q;+3/p-3
InChIKeyMEJUXGXAODHECZ-UHFFFAOYSA-K
XLogP2.75
TPSA183.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[6,12-bis(carboxylatomethyl)-3,15-didodecyl-4,14-dioxo-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(21),17,19-trien-9-yl]acetate;gadolinium(3+) with MolForge

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Related Compounds

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CID 46241613
2-[3,10-bis(carboxylatomethyl)-3,10,13,19-tetrazatricyclo[13.3.1.04,9]nonadeca-1(18),15(19),16-trien-13-yl]acetate;gadolinium(3+)
CID 140538694
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2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
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tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate)
CID 22660456
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CID 19902955
2-[9-(carboxymethyl)-6-propan-2-yl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[6,12-bis(carboxylatomethyl)-3,15-didodecyl-4,14-dioxo-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(21),17,19-trien-9-yl]acetate;gadolinium(3+)?
The IUPAC name of 2-[6,12-bis(carboxylatomethyl)-3,15-didodecyl-4,14-dioxo-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(21),17,19-trien-9-yl]acetate;gadolinium(3+) (CID 11700826) is 2-[6,12-bis(carboxylatomethyl)-3,15-didodecyl-4,14-dioxo-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(21),17,19-trien-9-yl]acetate;gadolinium(3+).
What is the SMILES notation for 2-[6,12-bis(carboxylatomethyl)-3,15-didodecyl-4,14-dioxo-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(21),17,19-trien-9-yl]acetate;gadolinium(3+)?
The canonical SMILES for 2-[6,12-bis(carboxylatomethyl)-3,15-didodecyl-4,14-dioxo-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(21),17,19-trien-9-yl]acetate;gadolinium(3+) is CCCCCCCCCCCCN1Cc2cccc(n2)CN(CCCCCCCCCCCC)C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1=O.[Gd+3].
What is the InChIKey of 2-[6,12-bis(carboxylatomethyl)-3,15-didodecyl-4,14-dioxo-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(21),17,19-trien-9-yl]acetate;gadolinium(3+)?
The InChIKey is MEJUXGXAODHECZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C45H78N6O8.Gd/c1-3-5-7-9-11-13-15-17-19-21-26-50-32-39-24-23-25-40(46-39)33-51(27-22-20-18-16-14-12-10-8-6-4-2)42(53)35-49(38-45(58)59)31-29-47(36-43(54)55)28-30-48(34-41(50)52)37-44(56)57;/h23-25H,3-22,26-38H2,1-2H3,(H,54,55)(H,56,57)(H,58,59);/q;+3/p-3.
What are the key properties of 2-[6,12-bis(carboxylatomethyl)-3,15-didodecyl-4,14-dioxo-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(21),17,19-trien-9-yl]acetate;gadolinium(3+)?
2-[6,12-bis(carboxylatomethyl)-3,15-didodecyl-4,14-dioxo-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(21),17,19-trien-9-yl]acetate;gadolinium(3+) has a molecular weight of 985.38 g/mol, XLogP of 2.75, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,12-bis(carboxylatomethyl)-3,15-didodecyl-4,14-dioxo-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(21),17,19-trien-9-yl]acetate;gadolinium(3+) is sourced from PubChem (CID 11700826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).