sodium;2-[4,7-bis(carboxylatomethyl)-10-[3-[carboxylatomethyl(1,3-dihydroxypropan-2-yl)amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

C22H37GdN5NaO11 — CID 158298519

IUPACsodium;2-[4,7-bis(carboxylatomethyl)-10-[3-[carboxylatomethyl(1,3-dihydroxypropan-2-yl)amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
SMILESO=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(O)CN(CC(=O)[O-])C(CO)CO)CCN(CC(=O)[O-])CC1.[Gd+3].[Na+]
InChIInChI=1S/C22H41N5O11.Gd.Na/c28-15-17(16-29)27(14-22(37)38)10-18(30)9-23-1-3-24(11-19(31)32)5-7-26(13-21(35)36)8-6-25(4-2-23)12-20(33)34;;/h17-18,28-30H,1-16H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38);;/q;+3;+1/p-4
InChIKeyZSHTYSSDXWVMPZ-UHFFFAOYSA-J
MW727.80 g/mol
LogP-12.77
Rot. Bonds15

About sodium;2-[4,7-bis(carboxylatomethyl)-10-[3-[carboxylatomethyl(1,3-dihydroxypropan-2-yl)amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

sodium;2-[4,7-bis(carboxylatomethyl)-10-[3-[carboxylatomethyl(1,3-dihydroxypropan-2-yl)amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (PubChem CID 158298519) has the molecular formula C22H37GdN5NaO11 and a molecular weight of 727.80 g/mol. Its IUPAC name is sodium;2-[4,7-bis(carboxylatomethyl)-10-[3-[carboxylatomethyl(1,3-dihydroxypropan-2-yl)amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).

Molecular Properties

Compound Namesodium;2-[4,7-bis(carboxylatomethyl)-10-[3-[carboxylatomethyl(1,3-dihydroxypropan-2-yl)amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
PubChem CID158298519
Molecular FormulaC22H37GdN5NaO11
Molecular Weight727.80 g/mol
Exact Mass728.16
IUPAC Namesodium;2-[4,7-bis(carboxylatomethyl)-10-[3-[carboxylatomethyl(1,3-dihydroxypropan-2-yl)amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
SMILESO=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(O)CN(CC(=O)[O-])C(CO)CO)CCN(CC(=O)[O-])CC1.[Gd+3].[Na+]
InChIInChI=1S/C22H41N5O11.Gd.Na/c28-15-17(16-29)27(14-22(37)38)10-18(30)9-23-1-3-24(11-19(31)32)5-7-26(13-21(35)36)8-6-25(4-2-23)12-20(33)34;;/h17-18,28-30H,1-16H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38);;/q;+3;+1/p-4
InChIKeyZSHTYSSDXWVMPZ-UHFFFAOYSA-J
XLogP-12.77
TPSA237.41 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.80
LogP ≤ 5-12.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze sodium;2-[4,7-bis(carboxylatomethyl)-10-[3-[carboxylatomethyl(1,3-dihydroxypropan-2-yl)amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[4,7-bis(carboxylatomethyl)-10-[3-[carboxylatomethyl(1,3-dihydroxypropan-2-yl)amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?
The IUPAC name of sodium;2-[4,7-bis(carboxylatomethyl)-10-[3-[carboxylatomethyl(1,3-dihydroxypropan-2-yl)amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (CID 158298519) is sodium;2-[4,7-bis(carboxylatomethyl)-10-[3-[carboxylatomethyl(1,3-dihydroxypropan-2-yl)amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).
What is the SMILES notation for sodium;2-[4,7-bis(carboxylatomethyl)-10-[3-[carboxylatomethyl(1,3-dihydroxypropan-2-yl)amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?
The canonical SMILES for sodium;2-[4,7-bis(carboxylatomethyl)-10-[3-[carboxylatomethyl(1,3-dihydroxypropan-2-yl)amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(O)CN(CC(=O)[O-])C(CO)CO)CCN(CC(=O)[O-])CC1.[Gd+3].[Na+].
What is the InChIKey of sodium;2-[4,7-bis(carboxylatomethyl)-10-[3-[carboxylatomethyl(1,3-dihydroxypropan-2-yl)amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?
The InChIKey is ZSHTYSSDXWVMPZ-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H41N5O11.Gd.Na/c28-15-17(16-29)27(14-22(37)38)10-18(30)9-23-1-3-24(11-19(31)32)5-7-26(13-21(35)36)8-6-25(4-2-23)12-20(33)34;;/h17-18,28-30H,1-16H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38);;/q;+3;+1/p-4.
What are the key properties of sodium;2-[4,7-bis(carboxylatomethyl)-10-[3-[carboxylatomethyl(1,3-dihydroxypropan-2-yl)amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?
sodium;2-[4,7-bis(carboxylatomethyl)-10-[3-[carboxylatomethyl(1,3-dihydroxypropan-2-yl)amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) has a molecular weight of 727.80 g/mol, XLogP of -12.77, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[4,7-bis(carboxylatomethyl)-10-[3-[carboxylatomethyl(1,3-dihydroxypropan-2-yl)amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is sourced from PubChem (CID 158298519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).