3-azaniumylpropylazanium;bis(6-carboxypyridine-2-carboxylate);bis(pyridine-2,6-dicarboxylic acid);octahydrate

C31H46N6O24 — CID 139073931

IUPAC3-azaniumylpropylazanium;bis(6-carboxypyridine-2-carboxylate);bis(pyridine-2,6-dicarboxylic acid);octahydrate
SMILESO.O.O.O.O.O.O.O.O=C(O)c1cccc(C(=O)O)n1.O=C(O)c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.[NH3+]CCC[NH3+]
InChIInChI=1S/4C7H5NO4.C3H10N2.8H2O/c4*9-6(10)4-2-1-3-5(8-4)7(11)12;4-2-1-3-5;;;;;;;;/h4*1-3H,(H,9,10)(H,11,12);1-5H2;8*1H2
InChIKeyFCOHUHKYDHYBHO-UHFFFAOYSA-N
MW886.73 g/mol
LogP-9.49
Rot. Bonds10

About 3-azaniumylpropylazanium;bis(6-carboxypyridine-2-carboxylate);bis(pyridine-2,6-dicarboxylic acid);octahydrate

3-azaniumylpropylazanium;bis(6-carboxypyridine-2-carboxylate);bis(pyridine-2,6-dicarboxylic acid);octahydrate (PubChem CID 139073931) has the molecular formula C31H46N6O24 and a molecular weight of 886.73 g/mol. Its IUPAC name is 3-azaniumylpropylazanium;bis(6-carboxypyridine-2-carboxylate);bis(pyridine-2,6-dicarboxylic acid);octahydrate.

Molecular Properties

Compound Name3-azaniumylpropylazanium;bis(6-carboxypyridine-2-carboxylate);bis(pyridine-2,6-dicarboxylic acid);octahydrate
PubChem CID139073931
Molecular FormulaC31H46N6O24
Molecular Weight886.73 g/mol
Exact Mass886.26
IUPAC Name3-azaniumylpropylazanium;bis(6-carboxypyridine-2-carboxylate);bis(pyridine-2,6-dicarboxylic acid);octahydrate
SMILESO.O.O.O.O.O.O.O.O=C(O)c1cccc(C(=O)O)n1.O=C(O)c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.[NH3+]CCC[NH3+]
InChIInChI=1S/4C7H5NO4.C3H10N2.8H2O/c4*9-6(10)4-2-1-3-5(8-4)7(11)12;4-2-1-3-5;;;;;;;;/h4*1-3H,(H,9,10)(H,11,12);1-5H2;8*1H2
InChIKeyFCOHUHKYDHYBHO-UHFFFAOYSA-N
XLogP-9.49
TPSA662.90 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.73
LogP ≤ 5-9.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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Related Compounds

6-[[2-[(6-Carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid
CID 58567052
6,6'-(Azanediylbis(methylene))dipicolinic acid
CID 155126357
6-[[Carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 101447146
6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 164617954
6-[[[(1S)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 164628260
[2,2':6',2''-Terpyridine]-6,6''-dicarboxylic acid
CID 22355148
6-[[4-[(6-Carboxypyridin-2-yl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
CID 171715925
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
CID 129269229
H4octapa
CID 58567075
Vanadium picolinate
CID 129717522
ZINC bis(6-carboxypyridine-2-carboxylate)
CID 4309911
6-[6-[[6-(6-Carboxy-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylic acid
CID 11541672

Frequently Asked Questions

What is the IUPAC name of 3-azaniumylpropylazanium;bis(6-carboxypyridine-2-carboxylate);bis(pyridine-2,6-dicarboxylic acid);octahydrate?
The IUPAC name of 3-azaniumylpropylazanium;bis(6-carboxypyridine-2-carboxylate);bis(pyridine-2,6-dicarboxylic acid);octahydrate (CID 139073931) is 3-azaniumylpropylazanium;bis(6-carboxypyridine-2-carboxylate);bis(pyridine-2,6-dicarboxylic acid);octahydrate.
What is the SMILES notation for 3-azaniumylpropylazanium;bis(6-carboxypyridine-2-carboxylate);bis(pyridine-2,6-dicarboxylic acid);octahydrate?
The canonical SMILES for 3-azaniumylpropylazanium;bis(6-carboxypyridine-2-carboxylate);bis(pyridine-2,6-dicarboxylic acid);octahydrate is O.O.O.O.O.O.O.O.O=C(O)c1cccc(C(=O)O)n1.O=C(O)c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.[NH3+]CCC[NH3+].
What is the InChIKey of 3-azaniumylpropylazanium;bis(6-carboxypyridine-2-carboxylate);bis(pyridine-2,6-dicarboxylic acid);octahydrate?
The InChIKey is FCOHUHKYDHYBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H5NO4.C3H10N2.8H2O/c4*9-6(10)4-2-1-3-5(8-4)7(11)12;4-2-1-3-5;;;;;;;;/h4*1-3H,(H,9,10)(H,11,12);1-5H2;8*1H2.
What are the key properties of 3-azaniumylpropylazanium;bis(6-carboxypyridine-2-carboxylate);bis(pyridine-2,6-dicarboxylic acid);octahydrate?
3-azaniumylpropylazanium;bis(6-carboxypyridine-2-carboxylate);bis(pyridine-2,6-dicarboxylic acid);octahydrate has a molecular weight of 886.73 g/mol, XLogP of -9.49, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azaniumylpropylazanium;bis(6-carboxypyridine-2-carboxylate);bis(pyridine-2,6-dicarboxylic acid);octahydrate is sourced from PubChem (CID 139073931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).