zinc;bis(12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoate);bis(13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid)

C70H110N4O16Zn — CID 173305099

IUPACzinc;bis(12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoate);bis(13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid)
SMILESCC1=CC(=O)N(CCCCCCCCCCCC(=O)[O-])C1=O.CC1=CC(=O)N(CCCCCCCCCCCC(=O)[O-])C1=O.CC1=CC(=O)N(CCCCCCCCCCCCC(=O)O)C1=O.CC1=CC(=O)N(CCCCCCCCCCCCC(=O)O)C1=O.[Zn+2]
InChIInChI=1S/2C18H29NO4.2C17H27NO4.Zn/c2*1-15-14-16(20)19(18(15)23)13-11-9-7-5-3-2-4-6-8-10-12-17(21)22;2*1-14-13-15(19)18(17(14)22)12-10-8-6-4-2-3-5-7-9-11-16(20)21;/h2*14H,2-13H2,1H3,(H,21,22);2*13H,2-12H2,1H3,(H,20,21);/q;;;;+2/p-2
InChIKeyQESHPINGQOPNQO-UHFFFAOYSA-L
MW1329.05 g/mol
LogP11.26
Rot. Bonds50

About zinc;bis(12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoate);bis(13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid)

zinc;bis(12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoate);bis(13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid) (PubChem CID 173305099) has the molecular formula C70H110N4O16Zn and a molecular weight of 1329.05 g/mol. Its IUPAC name is zinc;bis(12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoate);bis(13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid).

Molecular Properties

Compound Namezinc;bis(12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoate);bis(13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid)
PubChem CID173305099
Molecular FormulaC70H110N4O16Zn
Molecular Weight1329.05 g/mol
Exact Mass1326.72
IUPAC Namezinc;bis(12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoate);bis(13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid)
SMILESCC1=CC(=O)N(CCCCCCCCCCCC(=O)[O-])C1=O.CC1=CC(=O)N(CCCCCCCCCCCC(=O)[O-])C1=O.CC1=CC(=O)N(CCCCCCCCCCCCC(=O)O)C1=O.CC1=CC(=O)N(CCCCCCCCCCCCC(=O)O)C1=O.[Zn+2]
InChIInChI=1S/2C18H29NO4.2C17H27NO4.Zn/c2*1-15-14-16(20)19(18(15)23)13-11-9-7-5-3-2-4-6-8-10-12-17(21)22;2*1-14-13-15(19)18(17(14)22)12-10-8-6-4-2-3-5-7-9-11-16(20)21;/h2*14H,2-13H2,1H3,(H,21,22);2*13H,2-12H2,1H3,(H,20,21);/q;;;;+2/p-2
InChIKeyQESHPINGQOPNQO-UHFFFAOYSA-L
XLogP11.26
TPSA304.38 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds50
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001329.05
LogP ≤ 511.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc
CID 162224354
6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid;2-phenylpropan-1-amine
CID 67842870
4-(3-methyl-2,5-dioxopyrrol-1-yl)butanamide
CID 60864499
3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione
CID 67882651
3-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoic acid
CID 67514110
1-[6-(hydroxymethoxy)hexyl]-3-methylpyrrole-2,5-dione
CID 153371752
7-hydroxy-7-oxoheptanoate
CID 5459958
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
2-hydroxy-2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 66171632
3-methyl-1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione
CID 67764127
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;hydrochloride
CID 24763401
hexanedioate;hexanedioic acid
CID 90469810

Frequently Asked Questions

What is the IUPAC name of zinc;bis(12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoate);bis(13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid)?
The IUPAC name of zinc;bis(12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoate);bis(13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid) (CID 173305099) is zinc;bis(12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoate);bis(13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid).
What is the SMILES notation for zinc;bis(12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoate);bis(13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid)?
The canonical SMILES for zinc;bis(12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoate);bis(13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid) is CC1=CC(=O)N(CCCCCCCCCCCC(=O)[O-])C1=O.CC1=CC(=O)N(CCCCCCCCCCCC(=O)[O-])C1=O.CC1=CC(=O)N(CCCCCCCCCCCCC(=O)O)C1=O.CC1=CC(=O)N(CCCCCCCCCCCCC(=O)O)C1=O.[Zn+2].
What is the InChIKey of zinc;bis(12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoate);bis(13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid)?
The InChIKey is QESHPINGQOPNQO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H29NO4.2C17H27NO4.Zn/c2*1-15-14-16(20)19(18(15)23)13-11-9-7-5-3-2-4-6-8-10-12-17(21)22;2*1-14-13-15(19)18(17(14)22)12-10-8-6-4-2-3-5-7-9-11-16(20)21;/h2*14H,2-13H2,1H3,(H,21,22);2*13H,2-12H2,1H3,(H,20,21);/q;;;;+2/p-2.
What are the key properties of zinc;bis(12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoate);bis(13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid)?
zinc;bis(12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoate);bis(13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid) has a molecular weight of 1329.05 g/mol, XLogP of 11.26, 50 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoate);bis(13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid) is sourced from PubChem (CID 173305099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).