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+)

C42H68GdN5O7 — CID 53467297

IUPAC2-[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+)
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCNC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3]
InChIInChI=1S/C42H71N5O7.Gd/c1-34(2)12-9-15-37(5)18-10-16-35(3)13-7-8-14-36(4)17-11-19-38(6)20-21-43-39(48)30-44-22-24-45(31-40(49)50)26-28-47(33-42(53)54)29-27-46(25-23-44)32-41(51)52;/h12-14,18-19H,7-11,15-17,20-33H2,1-6H3,(H,43,48)(H,49,50)(H,51,52)(H,53,54);/q;+3/p-3/b35-13+,36-14+,37-18+,38-19+;
InChIKeyTWGAUGSLFYWEJC-GMPDQYOGSA-K
MW912.28 g/mol
LogP1.84
Rot. Bonds23

About 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+)

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+) (PubChem CID 53467297) has the molecular formula C42H68GdN5O7 and a molecular weight of 912.28 g/mol. Its IUPAC name is 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+).

Molecular Properties

Compound Name2-[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+)
PubChem CID53467297
Molecular FormulaC42H68GdN5O7
Molecular Weight912.28 g/mol
Exact Mass912.44
IUPAC Name2-[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+)
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCNC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3]
InChIInChI=1S/C42H71N5O7.Gd/c1-34(2)12-9-15-37(5)18-10-16-35(3)13-7-8-14-36(4)17-11-19-38(6)20-21-43-39(48)30-44-22-24-45(31-40(49)50)26-28-47(33-42(53)54)29-27-46(25-23-44)32-41(51)52;/h12-14,18-19H,7-11,15-17,20-33H2,1-6H3,(H,43,48)(H,49,50)(H,51,52)(H,53,54);/q;+3/p-3/b35-13+,36-14+,37-18+,38-19+;
InChIKeyTWGAUGSLFYWEJC-GMPDQYOGSA-K
XLogP1.84
TPSA162.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.28
LogP ≤ 51.84
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-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+) with MolForge

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Related Compounds

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
(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethyl-N-[2-(methylamino)ethyl]hexacosa-4,8,12,16,20,24-hexaenamide
CID 170133551
ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate
CID 53467733
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate)
CID 22660456
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
(2E)-N-[2-(aziridin-1-yl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 5365864
2-[4,7-bis(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 59693421
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;2-methyloxaziridine
CID 20839770
(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-ethylpiperazine
CID 2059248

Frequently Asked Questions

What is the IUPAC name of 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+)?
The IUPAC name of 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) is 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+).
What is the SMILES notation for 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+)?
The canonical SMILES for 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+) is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCNC(=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-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+)?
The InChIKey is TWGAUGSLFYWEJC-GMPDQYOGSA-K. The full InChI is InChI=1S/C42H71N5O7.Gd/c1-34(2)12-9-15-37(5)18-10-16-35(3)13-7-8-14-36(4)17-11-19-38(6)20-21-43-39(48)30-44-22-24-45(31-40(49)50)26-28-47(33-42(53)54)29-27-46(25-23-44)32-41(51)52;/h12-14,18-19H,7-11,15-17,20-33H2,1-6H3,(H,43,48)(H,49,50)(H,51,52)(H,53,54);/q;+3/p-3/b35-13+,36-14+,37-18+,38-19+;.
What are the key properties of 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+)?
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+) has a molecular weight of 912.28 g/mol, XLogP of 1.84, 23 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-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+) is sourced from PubChem (CID 53467297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).