2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]ethyl]amino]acetic acid;[4,7-bis[[ethyl(hydroxy)phosphoryl]methyl]-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-ethylphosphinic acid;gadolinium

C33H73GdN7O18P4 — CID 159168710

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]ethyl]amino]acetic acid;[4,7-bis[[ethyl(hydroxy)phosphoryl]methyl]-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-ethylphosphinic acid;gadolinium

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]ethyl]amino]acetic acid;[4,7-bis[[ethyl(hydroxy)phosphoryl]methyl]-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-ethylphosphinic acid;gadolinium (PubChem CID 159168710) has the molecular formula C33H73GdN7O18P4 and a molecular weight of 1137.12 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]ethyl]amino]acetic acid;[4,7-bis[[ethyl(hydroxy)phosphoryl]methyl]-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-ethylphosphinic acid;gadolinium.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]ethyl]amino]acetic acid;[4,7-bis[[ethyl(hydroxy)phosphoryl]methyl]-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-ethylphosphinic acid;gadolinium
• PubChem CID: 159168710
• Molecular Formula: C33H73GdN7O18P4
• Molecular Weight: 1137.12 g/mol
• Exact Mass: 1137.32
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]ethyl]amino]acetic acid;[4,7-bis[[ethyl(hydroxy)phosphoryl]methyl]-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-ethylphosphinic acid;gadolinium
• SMILES: CCP(=O)(O)CN1CCN(CP(C)(=O)O)CCN(CP(=O)(O)CC)CCN(CP(=O)(O)CC)CC1.O=C(O)CN(CCN(CCOO)CCOO)CCN(CC(=O)O)CC(=O)O.[Gd]
• InChI: InChI=1S/C19H46N4O8P4.C14H27N3O10.Gd/c1-5-33(26,27)17-21-10-8-20(16-32(4,24)25)9-11-22(18-34(28,29)6-2)13-15-23(14-12-21)19-35(30,31)7-3;18-12(19)9-16(2-1-15(5-7-26-24)6-8-27-25)3-4-17(10-13(20)21)11-14(22)23;/h5-19H2,1-4H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31);24-25H,1-11H2,(H,18,19)(H,20,21)(H,22,23)
• InChIKey: KLKHJNPSZWUWMC-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 342.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.12
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]ethyl]amino]acetic acid;[4,7-bis[[ethyl(hydroxy)phosphoryl]methyl]-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-ethylphosphinic acid;gadolinium?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]ethyl]amino]acetic acid;[4,7-bis[[ethyl(hydroxy)phosphoryl]methyl]-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-ethylphosphinic acid;gadolinium (CID 159168710) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]ethyl]amino]acetic acid;[4,7-bis[[ethyl(hydroxy)phosphoryl]methyl]-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-ethylphosphinic acid;gadolinium.

What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]ethyl]amino]acetic acid;[4,7-bis[[ethyl(hydroxy)phosphoryl]methyl]-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-ethylphosphinic acid;gadolinium?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]ethyl]amino]acetic acid;[4,7-bis[[ethyl(hydroxy)phosphoryl]methyl]-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-ethylphosphinic acid;gadolinium is CCP(=O)(O)CN1CCN(CP(C)(=O)O)CCN(CP(=O)(O)CC)CCN(CP(=O)(O)CC)CC1.O=C(O)CN(CCN(CCOO)CCOO)CCN(CC(=O)O)CC(=O)O.[Gd].

What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]ethyl]amino]acetic acid;[4,7-bis[[ethyl(hydroxy)phosphoryl]methyl]-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-ethylphosphinic acid;gadolinium?

The InChIKey is KLKHJNPSZWUWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H46N4O8P4.C14H27N3O10.Gd/c1-5-33(26,27)17-21-10-8-20(16-32(4,24)25)9-11-22(18-34(28,29)6-2)13-15-23(14-12-21)19-35(30,31)7-3;18-12(19)9-16(2-1-15(5-7-26-24)6-8-27-25)3-4-17(10-13(20)21)11-14(22)23;/h5-19H2,1-4H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31);24-25H,1-11H2,(H,18,19)(H,20,21)(H,22,23);.

What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]ethyl]amino]acetic acid;[4,7-bis[[ethyl(hydroxy)phosphoryl]methyl]-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-ethylphosphinic acid;gadolinium?

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]ethyl]amino]acetic acid;[4,7-bis[[ethyl(hydroxy)phosphoryl]methyl]-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-ethylphosphinic acid;gadolinium has a molecular weight of 1137.12 g/mol, XLogP of -0.07, 29 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]ethyl]amino]acetic acid;[4,7-bis[[ethyl(hydroxy)phosphoryl]methyl]-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-ethylphosphinic acid;gadolinium is sourced from PubChem (CID 159168710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).