2-[4,7-bis(carboxylatomethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

C17H28GdN5O9S — CID 11250685

IUPAC2-[4,7-bis(carboxylatomethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
SMILESCS(=O)(=O)NC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3]
InChIInChI=1S/C17H31N5O9S.Gd/c1-32(30,31)18-14(23)10-19-2-4-20(11-15(24)25)6-8-22(13-17(28)29)9-7-21(5-3-19)12-16(26)27;/h2-13H2,1H3,(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+3/p-3
InChIKeyMSXQSDHKPXNLCZ-UHFFFAOYSA-K
MW635.75 g/mol
LogP-7.47
Rot. Bonds9

About 2-[4,7-bis(carboxylatomethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

2-[4,7-bis(carboxylatomethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (PubChem CID 11250685) has the molecular formula C17H28GdN5O9S and a molecular weight of 635.75 g/mol. Its IUPAC name is 2-[4,7-bis(carboxylatomethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).

Molecular Properties

Compound Name2-[4,7-bis(carboxylatomethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
PubChem CID11250685
Molecular FormulaC17H28GdN5O9S
Molecular Weight635.75 g/mol
Exact Mass636.08
IUPAC Name2-[4,7-bis(carboxylatomethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
SMILESCS(=O)(=O)NC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3]
InChIInChI=1S/C17H31N5O9S.Gd/c1-32(30,31)18-14(23)10-19-2-4-20(11-15(24)25)6-8-22(13-17(28)29)9-7-21(5-3-19)12-16(26)27;/h2-13H2,1H3,(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+3/p-3
InChIKeyMSXQSDHKPXNLCZ-UHFFFAOYSA-K
XLogP-7.47
TPSA196.59 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.75
LogP ≤ 5-7.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?
The IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (CID 11250685) is 2-[4,7-bis(carboxylatomethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).
What is the SMILES notation for 2-[4,7-bis(carboxylatomethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?
The canonical SMILES for 2-[4,7-bis(carboxylatomethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is CS(=O)(=O)NC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3].
What is the InChIKey of 2-[4,7-bis(carboxylatomethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?
The InChIKey is MSXQSDHKPXNLCZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H31N5O9S.Gd/c1-32(30,31)18-14(23)10-19-2-4-20(11-15(24)25)6-8-22(13-17(28)29)9-7-21(5-3-19)12-16(26)27;/h2-13H2,1H3,(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+3/p-3.
What are the key properties of 2-[4,7-bis(carboxylatomethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?
2-[4,7-bis(carboxylatomethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) has a molecular weight of 635.75 g/mol, XLogP of -7.47, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxylatomethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is sourced from PubChem (CID 11250685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).