ethanimidamide;tetrakis(2-oxopropanoate);titanium(4+)

C14H18N2O12Ti — CID 158288626

IUPACethanimidamide;tetrakis(2-oxopropanoate);titanium(4+)
SMILESCC(=O)C(=O)[O-].CC(=O)C(=O)[O-].CC(=O)C(=O)[O-].CC(=O)C(=O)[O-].[H]/N=C(\C)N.[Ti+4]
InChIInChI=1S/4C3H4O3.C2H6N2.Ti/c4*1-2(4)3(5)6;1-2(3)4;/h4*1H3,(H,5,6);1H3,(H3,3,4);/q;;;;;+4/p-4
InChIKeyGLBWODINDMHBDM-UHFFFAOYSA-J
MW454.17 g/mol
LogP-6.76
Rot. Bonds4

About ethanimidamide;tetrakis(2-oxopropanoate);titanium(4+)

ethanimidamide;tetrakis(2-oxopropanoate);titanium(4+) (PubChem CID 158288626) has the molecular formula C14H18N2O12Ti and a molecular weight of 454.17 g/mol. Its IUPAC name is ethanimidamide;tetrakis(2-oxopropanoate);titanium(4+).

Molecular Properties

Compound Nameethanimidamide;tetrakis(2-oxopropanoate);titanium(4+)
PubChem CID158288626
Molecular FormulaC14H18N2O12Ti
Molecular Weight454.17 g/mol
Exact Mass454.03
IUPAC Nameethanimidamide;tetrakis(2-oxopropanoate);titanium(4+)
SMILESCC(=O)C(=O)[O-].CC(=O)C(=O)[O-].CC(=O)C(=O)[O-].CC(=O)C(=O)[O-].[H]/N=C(\C)N.[Ti+4]
InChIInChI=1S/4C3H4O3.C2H6N2.Ti/c4*1-2(4)3(5)6;1-2(3)4;/h4*1H3,(H,5,6);1H3,(H3,3,4);/q;;;;;+4/p-4
InChIKeyGLBWODINDMHBDM-UHFFFAOYSA-J
XLogP-6.76
TPSA278.67 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.17
LogP ≤ 5-6.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 158045448
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CID 158445220
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CID 162055614
ethanimidamide;guanidine
CID 160661984
ethanimidamide;hydrate;hydrochloride
CID 160733537
cesium 2-oxopropanoate
CID 23676701
cyclopentane;ethanimidamide
CID 158057030
sodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate
CID 23721155
calcium;2-oxopropanoate;trihydrate
CID 18324280
zinc;2-oxopropanoate;trihydrate
CID 18364061
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CID 141435217

Frequently Asked Questions

What is the IUPAC name of ethanimidamide;tetrakis(2-oxopropanoate);titanium(4+)?
The IUPAC name of ethanimidamide;tetrakis(2-oxopropanoate);titanium(4+) (CID 158288626) is ethanimidamide;tetrakis(2-oxopropanoate);titanium(4+).
What is the SMILES notation for ethanimidamide;tetrakis(2-oxopropanoate);titanium(4+)?
The canonical SMILES for ethanimidamide;tetrakis(2-oxopropanoate);titanium(4+) is CC(=O)C(=O)[O-].CC(=O)C(=O)[O-].CC(=O)C(=O)[O-].CC(=O)C(=O)[O-].[H]/N=C(\C)N.[Ti+4].
What is the InChIKey of ethanimidamide;tetrakis(2-oxopropanoate);titanium(4+)?
The InChIKey is GLBWODINDMHBDM-UHFFFAOYSA-J. The full InChI is InChI=1S/4C3H4O3.C2H6N2.Ti/c4*1-2(4)3(5)6;1-2(3)4;/h4*1H3,(H,5,6);1H3,(H3,3,4);/q;;;;;+4/p-4.
What are the key properties of ethanimidamide;tetrakis(2-oxopropanoate);titanium(4+)?
ethanimidamide;tetrakis(2-oxopropanoate);titanium(4+) has a molecular weight of 454.17 g/mol, XLogP of -6.76, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidamide;tetrakis(2-oxopropanoate);titanium(4+) is sourced from PubChem (CID 158288626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).