CID 16733724

C34H40CoN2O6 — CID 16733724

IUPAC—
SMILESCC(=O)C(/C=N/[C@H](c1c(C)cc(C)cc1C)[C@H](/N=C/C(C(C)=O)=C(/C)[O-])c1c(C)cc(C)cc1C)=C/[O-].[CH]C(=O)OC.[Co+2]
InChIInChI=1S/C31H38N2O4.C3H4O2.Co/c1-17-10-19(3)28(20(4)11-17)30(32-14-26(16-34)23(7)35)31(33-15-27(24(8)36)25(9)37)29-21(5)12-18(2)13-22(29)6;1-3(4)5-2;/h10-16,30-31,34,36H,1-9H3;1H,2H3;/q;;+2/p-2/b26-16+,27-24+,32-14+,33-15+;;/t30-,31-;;/m1../s1
InChIKeyNWEGQSSWHRYBIG-ZSNOWAJRSA-L
MW631.64 g/mol
LogP4.39
Rot. Bonds9

About CID 16733724

CID 16733724 (PubChem CID 16733724) has the molecular formula C34H40CoN2O6 and a molecular weight of 631.64 g/mol.

Molecular Properties

Compound NameCID 16733724
PubChem CID16733724
Molecular FormulaC34H40CoN2O6
Molecular Weight631.64 g/mol
Exact Mass631.22
IUPAC Name—
SMILESCC(=O)C(/C=N/[C@H](c1c(C)cc(C)cc1C)[C@H](/N=C/C(C(C)=O)=C(/C)[O-])c1c(C)cc(C)cc1C)=C/[O-].[CH]C(=O)OC.[Co+2]
InChIInChI=1S/C31H38N2O4.C3H4O2.Co/c1-17-10-19(3)28(20(4)11-17)30(32-14-26(16-34)23(7)35)31(33-15-27(24(8)36)25(9)37)29-21(5)12-18(2)13-22(29)6;1-3(4)5-2;/h10-16,30-31,34,36H,1-9H3;1H,2H3;/q;;+2/p-2/b26-16+,27-24+,32-14+,33-15+;;/t30-,31-;;/m1../s1
InChIKeyNWEGQSSWHRYBIG-ZSNOWAJRSA-L
XLogP4.39
TPSA131.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.64
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[[(1R,2R)-2-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 172885175
ethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate
CID 177404582
cobalt(3+);hexafluoroantimony(1-);(Z)-2-[[(1R,2R)-2-[[(2Z)-2-[oxido-(2,4,6-trimethylphenyl)methylidene]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-3-oxo-1-(2,4,6-trimethylphenyl)but-1-en-1-olate
CID 16689758
dimethyl 2-(2,4,6-trimethylphenyl)propanedioate
CID 2786932
3-[[2-[(2-acetyl-3-oxobutylidene)amino]-1-(2,4,5-trimethylphenyl)-2-(2,4,6-trimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione
CID 90976106
2-methoxy-2-(2,4,6-trimethylphenyl)acetic acid
CID 15709414
cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-oxobutylidene)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-oxobutanoate
CID 101142995
barium(2+);2-(2,4,6-trimethylphenyl)propanedioate
CID 153423889
dilithium;2-(2,4,6-trimethylphenyl)propanedioate
CID 139411164
cobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one
CID 146157585
3-[[[(1S,2S)-2-[(2-acetyl-3-oxobut-1-enyl)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]amino]methylidene]pentane-2,4-dione;cobalt
CID 11284567
(2R)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 54026726

Frequently Asked Questions

What is the IUPAC name of CID 16733724?
The IUPAC name of CID 16733724 (CID 16733724) is not available.
What is the SMILES notation for CID 16733724?
The canonical SMILES for CID 16733724 is CC(=O)C(/C=N/[C@H](c1c(C)cc(C)cc1C)[C@H](/N=C/C(C(C)=O)=C(/C)[O-])c1c(C)cc(C)cc1C)=C/[O-].[CH]C(=O)OC.[Co+2].
What is the InChIKey of CID 16733724?
The InChIKey is NWEGQSSWHRYBIG-ZSNOWAJRSA-L. The full InChI is InChI=1S/C31H38N2O4.C3H4O2.Co/c1-17-10-19(3)28(20(4)11-17)30(32-14-26(16-34)23(7)35)31(33-15-27(24(8)36)25(9)37)29-21(5)12-18(2)13-22(29)6;1-3(4)5-2;/h10-16,30-31,34,36H,1-9H3;1H,2H3;/q;;+2/p-2/b26-16+,27-24+,32-14+,33-15+;;/t30-,31-;;/m1../s1.
What are the key properties of CID 16733724?
CID 16733724 has a molecular weight of 631.64 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 16733724 is sourced from PubChem (CID 16733724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).