2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium

C19H22N2O4Ru — CID 158719684

IUPAC2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium
SMILESCCCCCCCOC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[Ru]
InChIInChI=1S/C19H22N2O4.Ru/c1-2-3-4-5-6-11-25-19(24)15-8-10-21-17(13-15)16-12-14(18(22)23)7-9-20-16;/h7-10,12-13H,2-6,11H2,1H3,(H,22,23);
InChIKeyIJTHJWBSHMZOQI-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.97
Rot. Bonds9

About 2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium

2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium (PubChem CID 158719684) has the molecular formula C19H22N2O4Ru and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium.

Molecular Properties

Compound Name2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium
PubChem CID158719684
Molecular FormulaC19H22N2O4Ru
Molecular Weight443.47 g/mol
Exact Mass444.06
IUPAC Name2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium
SMILESCCCCCCCOC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[Ru]
InChIInChI=1S/C19H22N2O4.Ru/c1-2-3-4-5-6-11-25-19(24)15-8-10-21-17(13-15)16-12-14(18(22)23)7-9-20-16;/h7-10,12-13H,2-6,11H2,1H3,(H,22,23);
InChIKeyIJTHJWBSHMZOQI-UHFFFAOYSA-N
XLogP3.97
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hexoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium
CID 158415577
5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
CID 159072867
octyl 2-(aminomethyl)pyridine-4-carboxylate
CID 114325028
2-[4-(2-aminoethoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylic acid
CID 70895468
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
hexyl 2-formylpyridine-4-carboxylate
CID 54083120
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
undecyl pyridine-4-carboxylate
CID 531738
nonyl pyridine-4-carboxylate
CID 531737
2-methoxyethyl 2-[4-(2-methoxyethoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate
CID 122383458
hexyl benzoate
CID 23235
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111

Frequently Asked Questions

What is the IUPAC name of 2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium?
The IUPAC name of 2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium (CID 158719684) is 2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium.
What is the SMILES notation for 2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium?
The canonical SMILES for 2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium is CCCCCCCOC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[Ru].
What is the InChIKey of 2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium?
The InChIKey is IJTHJWBSHMZOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4.Ru/c1-2-3-4-5-6-11-25-19(24)15-8-10-21-17(13-15)16-12-14(18(22)23)7-9-20-16;/h7-10,12-13H,2-6,11H2,1H3,(H,22,23);.
What are the key properties of 2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium?
2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium has a molecular weight of 443.47 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium is sourced from PubChem (CID 158719684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).