carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]azaniumyl]ethyl]-[(6-carboxy-2-pyridinyl)methyl]azanium;dichloride;tetrahydrate

C20H32Cl2N4O12 — CID 139153053

IUPACcarboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]azaniumyl]ethyl]-[(6-carboxy-2-pyridinyl)methyl]azanium;dichloride;tetrahydrate
SMILESO.O.O.O.O=C(O)C[NH+](CC[NH+](CC(=O)O)Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1.[Cl-].[Cl-]
InChIInChI=1S/C20H22N4O8.2ClH.4H2O/c25-17(26)11-23(9-13-3-1-5-15(21-13)19(29)30)7-8-24(12-18(27)28)10-14-4-2-6-16(22-14)20(31)32;;;;;;/h1-6H,7-12H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32);2*1H;4*1H2
InChIKeySHRCCZRPYGPICQ-UHFFFAOYSA-N
MW591.40 g/mol
LogP-11.78
Rot. Bonds13

About carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]azaniumyl]ethyl]-[(6-carboxy-2-pyridinyl)methyl]azanium;dichloride;tetrahydrate

carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]azaniumyl]ethyl]-[(6-carboxy-2-pyridinyl)methyl]azanium;dichloride;tetrahydrate (PubChem CID 139153053) has the molecular formula C20H32Cl2N4O12 and a molecular weight of 591.40 g/mol. Its IUPAC name is carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]azaniumyl]ethyl]-[(6-carboxy-2-pyridinyl)methyl]azanium;dichloride;tetrahydrate.

Molecular Properties

Compound Namecarboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]azaniumyl]ethyl]-[(6-carboxy-2-pyridinyl)methyl]azanium;dichloride;tetrahydrate
PubChem CID139153053
Molecular FormulaC20H32Cl2N4O12
Molecular Weight591.40 g/mol
Exact Mass590.14
IUPAC Namecarboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]azaniumyl]ethyl]-[(6-carboxy-2-pyridinyl)methyl]azanium;dichloride;tetrahydrate
SMILESO.O.O.O.O=C(O)C[NH+](CC[NH+](CC(=O)O)Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1.[Cl-].[Cl-]
InChIInChI=1S/C20H22N4O8.2ClH.4H2O/c25-17(26)11-23(9-13-3-1-5-15(21-13)19(29)30)7-8-24(12-18(27)28)10-14-4-2-6-16(22-14)20(31)32;;;;;;/h1-6H,7-12H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32);2*1H;4*1H2
InChIKeySHRCCZRPYGPICQ-UHFFFAOYSA-N
XLogP-11.78
TPSA309.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.40
LogP ≤ 5-11.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[2-[(6-Carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid
CID 58567052
6-(Methylcarbamoyl)pyridine-2-carboxylic acid
CID 43558273
2,2'-Bipyridine-6,6'-dicarboxylic Acid
CID 9959961
6,6'-(Azanediylbis(methylene))dipicolinic acid
CID 155126357
6-[[Carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 101447146
6-[[(6-Carboxy-2-pyridinyl)methyl-(2-phosphonoethyl)amino]methyl]pyridine-2-carboxylic acid
CID 132544561
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
6-(Phenylcarbamoyl)pyridine-2-carboxylic acid
CID 43558257
6-(Cyclohexylcarbamoyl)pyridine-2-carboxylic acid
CID 43558256
6-[(Propan-2-yl)carbamoyl]pyridine-2-carboxylic acid
CID 43558264
6-(2-Methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 43558270

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]azaniumyl]ethyl]-[(6-carboxy-2-pyridinyl)methyl]azanium;dichloride;tetrahydrate?
The IUPAC name of carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]azaniumyl]ethyl]-[(6-carboxy-2-pyridinyl)methyl]azanium;dichloride;tetrahydrate (CID 139153053) is carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]azaniumyl]ethyl]-[(6-carboxy-2-pyridinyl)methyl]azanium;dichloride;tetrahydrate.
What is the SMILES notation for carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]azaniumyl]ethyl]-[(6-carboxy-2-pyridinyl)methyl]azanium;dichloride;tetrahydrate?
The canonical SMILES for carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]azaniumyl]ethyl]-[(6-carboxy-2-pyridinyl)methyl]azanium;dichloride;tetrahydrate is O.O.O.O.O=C(O)C[NH+](CC[NH+](CC(=O)O)Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1.[Cl-].[Cl-].
What is the InChIKey of carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]azaniumyl]ethyl]-[(6-carboxy-2-pyridinyl)methyl]azanium;dichloride;tetrahydrate?
The InChIKey is SHRCCZRPYGPICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O8.2ClH.4H2O/c25-17(26)11-23(9-13-3-1-5-15(21-13)19(29)30)7-8-24(12-18(27)28)10-14-4-2-6-16(22-14)20(31)32;;;;;;/h1-6H,7-12H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32);2*1H;4*1H2.
What are the key properties of carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]azaniumyl]ethyl]-[(6-carboxy-2-pyridinyl)methyl]azanium;dichloride;tetrahydrate?
carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]azaniumyl]ethyl]-[(6-carboxy-2-pyridinyl)methyl]azanium;dichloride;tetrahydrate has a molecular weight of 591.40 g/mol, XLogP of -11.78, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]azaniumyl]ethyl]-[(6-carboxy-2-pyridinyl)methyl]azanium;dichloride;tetrahydrate is sourced from PubChem (CID 139153053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).