21,22-dihydroporphyrin;1-(2-hydrazinylhydrazinyl)decane;pyridine-2,3-dicarboxylic acid

C37H45N9O4 — CID 174858626

IUPAC21,22-dihydroporphyrin;1-(2-hydrazinylhydrazinyl)decane;pyridine-2,3-dicarboxylic acid
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CCCCCCCCCCNNNN.O=C(O)c1cccnc1C(=O)O
InChIInChI=1S/C20H14N4.C10H26N4.C7H5NO4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-2-3-4-5-6-7-8-9-10-12-14-13-11;9-6(10)4-2-1-3-8-5(4)7(11)12/h1-12,21-22H;12-14H,2-11H2,1H3;1-3H,(H,9,10)(H,11,12)/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyKLIUMAZZJJESMX-IAULSPAKSA-N
MW679.83 g/mol
LogP6.73
Rot. Bonds13

About 21,22-dihydroporphyrin;1-(2-hydrazinylhydrazinyl)decane;pyridine-2,3-dicarboxylic acid

21,22-dihydroporphyrin;1-(2-hydrazinylhydrazinyl)decane;pyridine-2,3-dicarboxylic acid (PubChem CID 174858626) has the molecular formula C37H45N9O4 and a molecular weight of 679.83 g/mol. Its IUPAC name is 21,22-dihydroporphyrin;1-(2-hydrazinylhydrazinyl)decane;pyridine-2,3-dicarboxylic acid.

Molecular Properties

Compound Name21,22-dihydroporphyrin;1-(2-hydrazinylhydrazinyl)decane;pyridine-2,3-dicarboxylic acid
PubChem CID174858626
Molecular FormulaC37H45N9O4
Molecular Weight679.83 g/mol
Exact Mass679.36
IUPAC Name21,22-dihydroporphyrin;1-(2-hydrazinylhydrazinyl)decane;pyridine-2,3-dicarboxylic acid
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CCCCCCCCCCNNNN.O=C(O)c1cccnc1C(=O)O
InChIInChI=1S/C20H14N4.C10H26N4.C7H5NO4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-2-3-4-5-6-7-8-9-10-12-14-13-11;9-6(10)4-2-1-3-8-5(4)7(11)12/h1-12,21-22H;12-14H,2-11H2,1H3;1-3H,(H,9,10)(H,11,12)/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyKLIUMAZZJJESMX-IAULSPAKSA-N
XLogP6.73
TPSA206.96 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.83
LogP ≤ 56.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(pentylcarbamoyl)pyridine-3-carboxylic acid
CID 63614748
2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin
CID 23024643
bis(2,12-dioctyl-21,22-dihydroporphyrin);phthalic acid
CID 174943279
2-(hexylamino)pyridine-3-carboxylic acid
CID 14222051
pyridine-2,3-dicarboxylic acid
CID 1066
copper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid
CID 175295592
pyridine-2,3-dicarboxylic acid;hydrofluoride
CID 159031685
pyridine-2,3-dicarboxylic acid;dihydrochloride
CID 66831313
2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001704
2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001702
2-[(2-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001703
3-(decanoylamino)pyridine-2-carboxylic acid
CID 104740091

Frequently Asked Questions

What is the IUPAC name of 21,22-dihydroporphyrin;1-(2-hydrazinylhydrazinyl)decane;pyridine-2,3-dicarboxylic acid?
The IUPAC name of 21,22-dihydroporphyrin;1-(2-hydrazinylhydrazinyl)decane;pyridine-2,3-dicarboxylic acid (CID 174858626) is 21,22-dihydroporphyrin;1-(2-hydrazinylhydrazinyl)decane;pyridine-2,3-dicarboxylic acid.
What is the SMILES notation for 21,22-dihydroporphyrin;1-(2-hydrazinylhydrazinyl)decane;pyridine-2,3-dicarboxylic acid?
The canonical SMILES for 21,22-dihydroporphyrin;1-(2-hydrazinylhydrazinyl)decane;pyridine-2,3-dicarboxylic acid is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CCCCCCCCCCNNNN.O=C(O)c1cccnc1C(=O)O.
What is the InChIKey of 21,22-dihydroporphyrin;1-(2-hydrazinylhydrazinyl)decane;pyridine-2,3-dicarboxylic acid?
The InChIKey is KLIUMAZZJJESMX-IAULSPAKSA-N. The full InChI is InChI=1S/C20H14N4.C10H26N4.C7H5NO4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-2-3-4-5-6-7-8-9-10-12-14-13-11;9-6(10)4-2-1-3-8-5(4)7(11)12/h1-12,21-22H;12-14H,2-11H2,1H3;1-3H,(H,9,10)(H,11,12)/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;.
What are the key properties of 21,22-dihydroporphyrin;1-(2-hydrazinylhydrazinyl)decane;pyridine-2,3-dicarboxylic acid?
21,22-dihydroporphyrin;1-(2-hydrazinylhydrazinyl)decane;pyridine-2,3-dicarboxylic acid has a molecular weight of 679.83 g/mol, XLogP of 6.73, 13 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22-dihydroporphyrin;1-(2-hydrazinylhydrazinyl)decane;pyridine-2,3-dicarboxylic acid is sourced from PubChem (CID 174858626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).