2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium

C20H33GdN8O7- — CID 58527256

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium
SMILESCn1cc(CNC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC2)nn1.[Gd]
InChIInChI=1S/C20H34N8O7.Gd/c1-24-11-16(22-23-24)10-21-17(29)12-25-2-4-26(13-18(30)31)6-8-28(15-20(34)35)9-7-27(5-3-25)14-19(32)33;/h11H,2-10,12-15H2,1H3,(H,21,29)(H,30,31)(H,32,33)(H,34,35);/p-1
InChIKeyJWQRHWLYJGLUDA-UHFFFAOYSA-M
MW654.78 g/mol
LogP-4.43
Rot. Bonds10

About 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium

2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium (PubChem CID 58527256) has the molecular formula C20H33GdN8O7- and a molecular weight of 654.78 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium
PubChem CID58527256
Molecular FormulaC20H33GdN8O7-
Molecular Weight654.78 g/mol
Exact Mass655.17
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium
SMILESCn1cc(CNC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC2)nn1.[Gd]
InChIInChI=1S/C20H34N8O7.Gd/c1-24-11-16(22-23-24)10-21-17(29)12-25-2-4-26(13-18(30)31)6-8-28(15-20(34)35)9-7-27(5-3-25)14-19(32)33;/h11H,2-10,12-15H2,1H3,(H,21,29)(H,30,31)(H,32,33)(H,34,35);/p-1
InChIKeyJWQRHWLYJGLUDA-UHFFFAOYSA-M
XLogP-4.43
TPSA187.50 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.78
LogP ≤ 5-4.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium (CID 58527256) is 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium is Cn1cc(CNC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC2)nn1.[Gd].
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium?
The InChIKey is JWQRHWLYJGLUDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H34N8O7.Gd/c1-24-11-16(22-23-24)10-21-17(29)12-25-2-4-26(13-18(30)31)6-8-28(15-20(34)35)9-7-27(5-3-25)14-19(32)33;/h11H,2-10,12-15H2,1H3,(H,21,29)(H,30,31)(H,32,33)(H,34,35);/p-1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium?
2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium has a molecular weight of 654.78 g/mol, XLogP of -4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[(1-methyltriazol-4-yl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium is sourced from PubChem (CID 58527256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).