2-[4-(9-benzamido-3-oxodecyl)-7,10-di(ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium

C31H51GdN5O4-2 — CID 162282378

IUPAC2-[4-(9-benzamido-3-oxodecyl)-7,10-di(ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
SMILES[CH2-]CN1CCN(C[CH2-])CCN(CC(=O)O)CCN(CCC(=O)CCCCCC(C)NC(=O)c2ccccc2)CC1.[Gd]
InChIInChI=1S/C31H51N5O4.Gd/c1-4-33-18-19-34(5-2)21-24-36(26-30(38)39)25-23-35(22-20-33)17-16-29(37)15-11-6-8-12-27(3)32-31(40)28-13-9-7-10-14-28;/h7,9-10,13-14,27H,1-2,4-6,8,11-12,15-26H2,3H3,(H,32,40)(H,38,39);/q-2;
InChIKeyFOSBTZKSKUQLGI-UHFFFAOYSA-N
MW715.03 g/mol
LogP2.69
Rot. Bonds15

About 2-[4-(9-benzamido-3-oxodecyl)-7,10-di(ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium

2-[4-(9-benzamido-3-oxodecyl)-7,10-di(ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium (PubChem CID 162282378) has the molecular formula C31H51GdN5O4-2 and a molecular weight of 715.03 g/mol. Its IUPAC name is 2-[4-(9-benzamido-3-oxodecyl)-7,10-di(ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium.

Molecular Properties

Compound Name2-[4-(9-benzamido-3-oxodecyl)-7,10-di(ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
PubChem CID162282378
Molecular FormulaC31H51GdN5O4-2
Molecular Weight715.03 g/mol
Exact Mass715.32
IUPAC Name2-[4-(9-benzamido-3-oxodecyl)-7,10-di(ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
SMILES[CH2-]CN1CCN(C[CH2-])CCN(CC(=O)O)CCN(CCC(=O)CCCCCC(C)NC(=O)c2ccccc2)CC1.[Gd]
InChIInChI=1S/C31H51N5O4.Gd/c1-4-33-18-19-34(5-2)21-24-36(26-30(38)39)25-23-35(22-20-33)17-16-29(37)15-11-6-8-12-27(3)32-31(40)28-13-9-7-10-14-28;/h7,9-10,13-14,27H,1-2,4-6,8,11-12,15-26H2,3H3,(H,32,40)(H,38,39);/q-2;
InChIKeyFOSBTZKSKUQLGI-UHFFFAOYSA-N
XLogP2.69
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.03
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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2-[4-[4-(4-benzamido-5-methoxy-5-oxopentanoyl)oxybut-2-ynyl]-7,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;gadolinium
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-benzamido-3-oxodecyl)-7,10-di(ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
The IUPAC name of 2-[4-(9-benzamido-3-oxodecyl)-7,10-di(ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium (CID 162282378) is 2-[4-(9-benzamido-3-oxodecyl)-7,10-di(ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium.
What is the SMILES notation for 2-[4-(9-benzamido-3-oxodecyl)-7,10-di(ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
The canonical SMILES for 2-[4-(9-benzamido-3-oxodecyl)-7,10-di(ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium is [CH2-]CN1CCN(C[CH2-])CCN(CC(=O)O)CCN(CCC(=O)CCCCCC(C)NC(=O)c2ccccc2)CC1.[Gd].
What is the InChIKey of 2-[4-(9-benzamido-3-oxodecyl)-7,10-di(ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
The InChIKey is FOSBTZKSKUQLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N5O4.Gd/c1-4-33-18-19-34(5-2)21-24-36(26-30(38)39)25-23-35(22-20-33)17-16-29(37)15-11-6-8-12-27(3)32-31(40)28-13-9-7-10-14-28;/h7,9-10,13-14,27H,1-2,4-6,8,11-12,15-26H2,3H3,(H,32,40)(H,38,39);/q-2;.
What are the key properties of 2-[4-(9-benzamido-3-oxodecyl)-7,10-di(ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
2-[4-(9-benzamido-3-oxodecyl)-7,10-di(ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium has a molecular weight of 715.03 g/mol, XLogP of 2.69, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-benzamido-3-oxodecyl)-7,10-di(ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium is sourced from PubChem (CID 162282378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).