2-[4,7-bis(carboxylatomethyl)-10-[2-[[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

C48H78GdN5O7 — CID 53467299

IUPAC2-[4,7-bis(carboxylatomethyl)-10-[2-[[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCNC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3]
InChIInChI=1S/C48H81N5O7.Gd/c1-39(2)15-10-18-42(5)21-11-19-40(3)16-8-9-17-41(4)20-12-22-43(6)23-13-24-44(7)25-14-26-49-45(54)35-50-27-29-51(36-46(55)56)31-33-53(38-48(59)60)34-32-52(30-28-50)37-47(57)58;/h15-17,21-22,24H,8-14,18-20,23,25-38H2,1-7H3,(H,49,54)(H,55,56)(H,57,58)(H,59,60);/q;+3/p-3/b40-16+,41-17+,42-21+,43-22+,44-24+;
InChIKeyQZBUNPIGLGJRQX-CFASEQLSSA-K
MW994.43 g/mol
LogP3.95
Rot. Bonds27

About 2-[4,7-bis(carboxylatomethyl)-10-[2-[[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

2-[4,7-bis(carboxylatomethyl)-10-[2-[[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (PubChem CID 53467299) has the molecular formula C48H78GdN5O7 and a molecular weight of 994.43 g/mol. Its IUPAC name is 2-[4,7-bis(carboxylatomethyl)-10-[2-[[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).

Molecular Properties

Compound Name2-[4,7-bis(carboxylatomethyl)-10-[2-[[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
PubChem CID53467299
Molecular FormulaC48H78GdN5O7
Molecular Weight994.43 g/mol
Exact Mass994.51
IUPAC Name2-[4,7-bis(carboxylatomethyl)-10-[2-[[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCNC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3]
InChIInChI=1S/C48H81N5O7.Gd/c1-39(2)15-10-18-42(5)21-11-19-40(3)16-8-9-17-41(4)20-12-22-43(6)23-13-24-44(7)25-14-26-49-45(54)35-50-27-29-51(36-46(55)56)31-33-53(38-48(59)60)34-32-52(30-28-50)37-47(57)58;/h15-17,21-22,24H,8-14,18-20,23,25-38H2,1-7H3,(H,49,54)(H,55,56)(H,57,58)(H,59,60);/q;+3/p-3/b40-16+,41-17+,42-21+,43-22+,44-24+;
InChIKeyQZBUNPIGLGJRQX-CFASEQLSSA-K
XLogP3.95
TPSA162.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[4,7-bis(carboxylatomethyl)-10-[2-[[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) with MolForge

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Related Compounds

2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-[[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 53467297
2-bromo-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]acetamide
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2-[3-(5,9-dimethyldeca-4,8-dienoylamino)propyl-dimethylazaniumyl]acetate
CID 139608124
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate)
CID 22660456
2-[4,7-bis(carboxylatomethyl)-10-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 21305868
26-bromo-2,6,10,15,19,23-hexamethylhexacosa-2,6,10,14,18,22-hexaene
CID 162298741
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
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CID 101418883
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CID 5365864

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-[2-[[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?
The IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-[2-[[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (CID 53467299) is 2-[4,7-bis(carboxylatomethyl)-10-[2-[[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]amino]-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-[[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?
The canonical SMILES for 2-[4,7-bis(carboxylatomethyl)-10-[2-[[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCNC(=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-[[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?
The InChIKey is QZBUNPIGLGJRQX-CFASEQLSSA-K. The full InChI is InChI=1S/C48H81N5O7.Gd/c1-39(2)15-10-18-42(5)21-11-19-40(3)16-8-9-17-41(4)20-12-22-43(6)23-13-24-44(7)25-14-26-49-45(54)35-50-27-29-51(36-46(55)56)31-33-53(38-48(59)60)34-32-52(30-28-50)37-47(57)58;/h15-17,21-22,24H,8-14,18-20,23,25-38H2,1-7H3,(H,49,54)(H,55,56)(H,57,58)(H,59,60);/q;+3/p-3/b40-16+,41-17+,42-21+,43-22+,44-24+;.
What are the key properties of 2-[4,7-bis(carboxylatomethyl)-10-[2-[[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?
2-[4,7-bis(carboxylatomethyl)-10-[2-[[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) has a molecular weight of 994.43 g/mol, XLogP of 3.95, 27 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxylatomethyl)-10-[2-[[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is sourced from PubChem (CID 53467299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).