2-[[methyl-[2-[methyl-[(2-oxidophenyl)methyl]amino]ethyl]amino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+)

C25H25N3O6Ti — CID 139166994

IUPAC2-[[methyl-[2-[methyl-[(2-oxidophenyl)methyl]amino]ethyl]amino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+)
SMILESCN(CCN(C)Cc1ccccc1[O-])Cc1ccccc1[O-].O=C([O-])c1cccc(C(=O)[O-])n1.[Ti+4]
InChIInChI=1S/C18H24N2O2.C7H5NO4.Ti/c1-19(13-15-7-3-5-9-17(15)21)11-12-20(2)14-16-8-4-6-10-18(16)22;9-6(10)4-2-1-3-5(8-4)7(11)12;/h3-10,21-22H,11-14H2,1-2H3;1-3H,(H,9,10)(H,11,12);/q;;+4/p-4
InChIKeyHZVIBHUSDKPSIN-UHFFFAOYSA-J
MW511.36 g/mol
LogP-0.80
Rot. Bonds9

About 2-[[methyl-[2-[methyl-[(2-oxidophenyl)methyl]amino]ethyl]amino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+)

2-[[methyl-[2-[methyl-[(2-oxidophenyl)methyl]amino]ethyl]amino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+) (PubChem CID 139166994) has the molecular formula C25H25N3O6Ti and a molecular weight of 511.36 g/mol. Its IUPAC name is 2-[[methyl-[2-[methyl-[(2-oxidophenyl)methyl]amino]ethyl]amino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+).

Molecular Properties

Compound Name2-[[methyl-[2-[methyl-[(2-oxidophenyl)methyl]amino]ethyl]amino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+)
PubChem CID139166994
Molecular FormulaC25H25N3O6Ti
Molecular Weight511.36 g/mol
Exact Mass511.12
IUPAC Name2-[[methyl-[2-[methyl-[(2-oxidophenyl)methyl]amino]ethyl]amino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+)
SMILESCN(CCN(C)Cc1ccccc1[O-])Cc1ccccc1[O-].O=C([O-])c1cccc(C(=O)[O-])n1.[Ti+4]
InChIInChI=1S/C18H24N2O2.C7H5NO4.Ti/c1-19(13-15-7-3-5-9-17(15)21)11-12-20(2)14-16-8-4-6-10-18(16)22;9-6(10)4-2-1-3-5(8-4)7(11)12;/h3-10,21-22H,11-14H2,1-2H3;1-3H,(H,9,10)(H,11,12);/q;;+4/p-4
InChIKeyHZVIBHUSDKPSIN-UHFFFAOYSA-J
XLogP-0.80
TPSA145.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.36
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[2-[methyl-[(2-oxidophenyl)methyl]amino]ethyl]amino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+)?
The IUPAC name of 2-[[methyl-[2-[methyl-[(2-oxidophenyl)methyl]amino]ethyl]amino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+) (CID 139166994) is 2-[[methyl-[2-[methyl-[(2-oxidophenyl)methyl]amino]ethyl]amino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+).
What is the SMILES notation for 2-[[methyl-[2-[methyl-[(2-oxidophenyl)methyl]amino]ethyl]amino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+)?
The canonical SMILES for 2-[[methyl-[2-[methyl-[(2-oxidophenyl)methyl]amino]ethyl]amino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+) is CN(CCN(C)Cc1ccccc1[O-])Cc1ccccc1[O-].O=C([O-])c1cccc(C(=O)[O-])n1.[Ti+4].
What is the InChIKey of 2-[[methyl-[2-[methyl-[(2-oxidophenyl)methyl]amino]ethyl]amino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+)?
The InChIKey is HZVIBHUSDKPSIN-UHFFFAOYSA-J. The full InChI is InChI=1S/C18H24N2O2.C7H5NO4.Ti/c1-19(13-15-7-3-5-9-17(15)21)11-12-20(2)14-16-8-4-6-10-18(16)22;9-6(10)4-2-1-3-5(8-4)7(11)12;/h3-10,21-22H,11-14H2,1-2H3;1-3H,(H,9,10)(H,11,12);/q;;+4/p-4.
What are the key properties of 2-[[methyl-[2-[methyl-[(2-oxidophenyl)methyl]amino]ethyl]amino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+)?
2-[[methyl-[2-[methyl-[(2-oxidophenyl)methyl]amino]ethyl]amino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+) has a molecular weight of 511.36 g/mol, XLogP of -0.80, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[2-[methyl-[(2-oxidophenyl)methyl]amino]ethyl]amino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+) is sourced from PubChem (CID 139166994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).