2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tetrakis(gadolinium(3+))

C69H120Gd4N20O28+12 — CID 175101202

About 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tetrakis(gadolinium(3+))

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tetrakis(gadolinium(3+)) (PubChem CID 175101202) has the molecular formula C69H120Gd4N20O28+12 and a molecular weight of 2306.83 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tetrakis(gadolinium(3+)).

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tetrakis(gadolinium(3+))
• PubChem CID: 175101202
• Molecular Formula: C69H120Gd4N20O28+12
• Molecular Weight: 2306.83 g/mol
• Exact Mass: 2308.55
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tetrakis(gadolinium(3+))
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCC(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCN(CC(=O)O)CC1.[Gd+3].[Gd+3].[Gd+3].[Gd+3]
• InChI: InChI=1S/C69H120N20O28.4Gd/c90-53(33-74-1-9-78(37-57(94)95)17-25-86(45-65(110)111)26-18-79(10-2-74)38-58(96)97)70-49-69(50-71-54(91)34-75-3-11-80(39-59(98)99)19-27-87(46-66(112)113)28-20-81(12-4-75)40-60(100)101,51-72-55(92)35-76-5-13-82(41-61(102)103)21-29-88(47-67(114)115)30-22-83(14-6-76)42-62(104)105)52-73-56(93)36-77-7-15-84(43-63(106)107)23-31-89(48-68(116)117)32-24-85(16-8-77)44-64(108)109;;;;/h1-52H2,(H,70,90)(H,71,91)(H,72,92)(H,73,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117);;;;/q;4*+3
• InChIKey: UEASKYSSZPHCSY-UHFFFAOYSA-N
• XLogP: -11.66
• TPSA: 615.84 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 40
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2306.83
LogP ≤ 5	-11.66
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tetrakis(gadolinium(3+))?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tetrakis(gadolinium(3+)) (CID 175101202) is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tetrakis(gadolinium(3+)).

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tetrakis(gadolinium(3+))?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tetrakis(gadolinium(3+)) is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCC(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCN(CC(=O)O)CC1.[Gd+3].[Gd+3].[Gd+3].[Gd+3].

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tetrakis(gadolinium(3+))?

The InChIKey is UEASKYSSZPHCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H120N20O28.4Gd/c90-53(33-74-1-9-78(37-57(94)95)17-25-86(45-65(110)111)26-18-79(10-2-74)38-58(96)97)70-49-69(50-71-54(91)34-75-3-11-80(39-59(98)99)19-27-87(46-66(112)113)28-20-81(12-4-75)40-60(100)101,51-72-55(92)35-76-5-13-82(41-61(102)103)21-29-88(47-67(114)115)30-22-83(14-6-76)42-62(104)105)52-73-56(93)36-77-7-15-84(43-63(106)107)23-31-89(48-68(116)117)32-24-85(16-8-77)44-64(108)109;;;;/h1-52H2,(H,70,90)(H,71,91)(H,72,92)(H,73,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117);;;;/q;4*+3.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tetrakis(gadolinium(3+))?

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tetrakis(gadolinium(3+)) has a molecular weight of 2306.83 g/mol, XLogP of -11.66, 40 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tetrakis(gadolinium(3+)) is sourced from PubChem (CID 175101202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).