2,13-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene;2,24-dimethyl-10,13,16-trioxa-3,23,29-triazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(29),2,4,6,8,17,19,21,23,25,27-undecaene;bis(gadolinium(3+));hexachloride

C40H46Cl6Gd2N6O5 — CID 158086824

IUPAC2,13-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene;2,24-dimethyl-10,13,16-trioxa-3,23,29-triazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(29),2,4,6,8,17,19,21,23,25,27-undecaene;bis(gadolinium(3+));hexachloride
SMILESC/C1=N/CCOCCOCC/N=C(\C)c2cccc1n2.C/C1=N\c2ccccc2OCCOCCOc2ccccc2/N=C(\C)c2cccc1n2.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Gd+3].[Gd+3]
InChIInChI=1S/C25H25N3O3.C15H21N3O2.6ClH.2Gd/c1-18-20-10-7-11-21(28-20)19(2)27-23-9-4-6-13-25(23)31-17-15-29-14-16-30-24-12-5-3-8-22(24)26-18;1-12-14-4-3-5-15(18-14)13(2)17-7-9-20-11-10-19-8-6-16-12;;;;;;;;/h3-13H,14-17H2,1-2H3;3-5H,6-11H2,1-2H3;6*1H;;/q;;;;;;;;2*+3/p-6/b26-18+,27-19+;16-12-,17-13+;;;;;;;;
InChIKeyNTOKZAABLSPXQO-UBSHEZRKSA-H
MW1218.06 g/mol
LogP-11.08
Rot. Bonds

About 2,13-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene;2,24-dimethyl-10,13,16-trioxa-3,23,29-triazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(29),2,4,6,8,17,19,21,23,25,27-undecaene;bis(gadolinium(3+));hexachloride

2,13-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene;2,24-dimethyl-10,13,16-trioxa-3,23,29-triazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(29),2,4,6,8,17,19,21,23,25,27-undecaene;bis(gadolinium(3+));hexachloride (PubChem CID 158086824) has the molecular formula C40H46Cl6Gd2N6O5 and a molecular weight of 1218.06 g/mol. Its IUPAC name is 2,13-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene;2,24-dimethyl-10,13,16-trioxa-3,23,29-triazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(29),2,4,6,8,17,19,21,23,25,27-undecaene;bis(gadolinium(3+));hexachloride.

Molecular Properties

Compound Name2,13-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene;2,24-dimethyl-10,13,16-trioxa-3,23,29-triazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(29),2,4,6,8,17,19,21,23,25,27-undecaene;bis(gadolinium(3+));hexachloride
PubChem CID158086824
Molecular FormulaC40H46Cl6Gd2N6O5
Molecular Weight1218.06 g/mol
Exact Mass1216.01
IUPAC Name2,13-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene;2,24-dimethyl-10,13,16-trioxa-3,23,29-triazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(29),2,4,6,8,17,19,21,23,25,27-undecaene;bis(gadolinium(3+));hexachloride
SMILESC/C1=N/CCOCCOCC/N=C(\C)c2cccc1n2.C/C1=N\c2ccccc2OCCOCCOc2ccccc2/N=C(\C)c2cccc1n2.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Gd+3].[Gd+3]
InChIInChI=1S/C25H25N3O3.C15H21N3O2.6ClH.2Gd/c1-18-20-10-7-11-21(28-20)19(2)27-23-9-4-6-13-25(23)31-17-15-29-14-16-30-24-12-5-3-8-22(24)26-18;1-12-14-4-3-5-15(18-14)13(2)17-7-9-20-11-10-19-8-6-16-12;;;;;;;;/h3-13H,14-17H2,1-2H3;3-5H,6-11H2,1-2H3;6*1H;;/q;;;;;;;;2*+3/p-6/b26-18+,27-19+;16-12-,17-13+;;;;;;;;
InChIKeyNTOKZAABLSPXQO-UBSHEZRKSA-H
XLogP-11.08
TPSA121.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001218.06
LogP ≤ 5-11.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2,13-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene;2,24-dimethyl-10,13,16-trioxa-3,23,29-triazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(29),2,4,6,8,17,19,21,23,25,27-undecaene;bis(gadolinium(3+));hexachloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,13-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene;2,24-dimethyl-10,13,16-trioxa-3,23,29-triazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(29),2,4,6,8,17,19,21,23,25,27-undecaene;bis(gadolinium(3+));hexachloride?
The IUPAC name of 2,13-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene;2,24-dimethyl-10,13,16-trioxa-3,23,29-triazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(29),2,4,6,8,17,19,21,23,25,27-undecaene;bis(gadolinium(3+));hexachloride (CID 158086824) is 2,13-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene;2,24-dimethyl-10,13,16-trioxa-3,23,29-triazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(29),2,4,6,8,17,19,21,23,25,27-undecaene;bis(gadolinium(3+));hexachloride.
What is the SMILES notation for 2,13-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene;2,24-dimethyl-10,13,16-trioxa-3,23,29-triazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(29),2,4,6,8,17,19,21,23,25,27-undecaene;bis(gadolinium(3+));hexachloride?
The canonical SMILES for 2,13-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene;2,24-dimethyl-10,13,16-trioxa-3,23,29-triazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(29),2,4,6,8,17,19,21,23,25,27-undecaene;bis(gadolinium(3+));hexachloride is C/C1=N/CCOCCOCC/N=C(\C)c2cccc1n2.C/C1=N\c2ccccc2OCCOCCOc2ccccc2/N=C(\C)c2cccc1n2.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Gd+3].[Gd+3].
What is the InChIKey of 2,13-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene;2,24-dimethyl-10,13,16-trioxa-3,23,29-triazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(29),2,4,6,8,17,19,21,23,25,27-undecaene;bis(gadolinium(3+));hexachloride?
The InChIKey is NTOKZAABLSPXQO-UBSHEZRKSA-H. The full InChI is InChI=1S/C25H25N3O3.C15H21N3O2.6ClH.2Gd/c1-18-20-10-7-11-21(28-20)19(2)27-23-9-4-6-13-25(23)31-17-15-29-14-16-30-24-12-5-3-8-22(24)26-18;1-12-14-4-3-5-15(18-14)13(2)17-7-9-20-11-10-19-8-6-16-12;;;;;;;;/h3-13H,14-17H2,1-2H3;3-5H,6-11H2,1-2H3;6*1H;;/q;;;;;;;;2*+3/p-6/b26-18+,27-19+;16-12-,17-13+;;;;;;;;.
What are the key properties of 2,13-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene;2,24-dimethyl-10,13,16-trioxa-3,23,29-triazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(29),2,4,6,8,17,19,21,23,25,27-undecaene;bis(gadolinium(3+));hexachloride?
2,13-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene;2,24-dimethyl-10,13,16-trioxa-3,23,29-triazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(29),2,4,6,8,17,19,21,23,25,27-undecaene;bis(gadolinium(3+));hexachloride has a molecular weight of 1218.06 g/mol, XLogP of -11.08, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13-dimethyl-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene;2,24-dimethyl-10,13,16-trioxa-3,23,29-triazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(29),2,4,6,8,17,19,21,23,25,27-undecaene;bis(gadolinium(3+));hexachloride is sourced from PubChem (CID 158086824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).