(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylazaniumyl]ethyl]azanium dichloride

C16H20Cl2N4O4 — CID 139151240

IUPAC(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylazaniumyl]ethyl]azanium dichloride
SMILESO=C(O)c1cccc(C[NH2+]CC[NH2+]Cc2cccc(C(=O)O)n2)n1.[Cl-].[Cl-]
InChIInChI=1S/C16H18N4O4.2ClH/c21-15(22)13-5-1-3-11(19-13)9-17-7-8-18-10-12-4-2-6-14(20-12)16(23)24;;/h1-6,17-18H,7-10H2,(H,21,22)(H,23,24);2*1H
InChIKeyDWEXPOZBHBNAGZ-UHFFFAOYSA-N
MW403.27 g/mol
LogP-7.29
Rot. Bonds9

About (6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylazaniumyl]ethyl]azanium dichloride

(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylazaniumyl]ethyl]azanium dichloride (PubChem CID 139151240) has the molecular formula C16H20Cl2N4O4 and a molecular weight of 403.27 g/mol. Its IUPAC name is (6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylazaniumyl]ethyl]azanium dichloride.

Molecular Properties

Compound Name(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylazaniumyl]ethyl]azanium dichloride
PubChem CID139151240
Molecular FormulaC16H20Cl2N4O4
Molecular Weight403.27 g/mol
Exact Mass402.09
IUPAC Name(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylazaniumyl]ethyl]azanium dichloride
SMILESO=C(O)c1cccc(C[NH2+]CC[NH2+]Cc2cccc(C(=O)O)n2)n1.[Cl-].[Cl-]
InChIInChI=1S/C16H18N4O4.2ClH/c21-15(22)13-5-1-3-11(19-13)9-17-7-8-18-10-12-4-2-6-14(20-12)16(23)24;;/h1-6,17-18H,7-10H2,(H,21,22)(H,23,24);2*1H
InChIKeyDWEXPOZBHBNAGZ-UHFFFAOYSA-N
XLogP-7.29
TPSA133.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 5-7.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-Pyridinedicarboxylic acid
CID 10367
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-(Pyrrolidine-1-carbonyl)pyridine-2-carboxylic acid
CID 43558255
4-(Methylamino)pyridine-2,6-dicarboxylic acid
CID 23422804
6-((1-((R)-1-carboxy-2-phenylethylamino)-4-mercapto-1-oxobutan-2-yl)carbamoyl)picolinic acid
CID 44416876
6-((1-((R)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-4-mercapto-1-oxobutan-2-yl)carbamoyl)picolinic acid
CID 44417193
Pyridine, 2,6-dicarboxy-4-phenylamino-
CID 23422805
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

Frequently Asked Questions

What is the IUPAC name of (6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylazaniumyl]ethyl]azanium dichloride?
The IUPAC name of (6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylazaniumyl]ethyl]azanium dichloride (CID 139151240) is (6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylazaniumyl]ethyl]azanium dichloride.
What is the SMILES notation for (6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylazaniumyl]ethyl]azanium dichloride?
The canonical SMILES for (6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylazaniumyl]ethyl]azanium dichloride is O=C(O)c1cccc(C[NH2+]CC[NH2+]Cc2cccc(C(=O)O)n2)n1.[Cl-].[Cl-].
What is the InChIKey of (6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylazaniumyl]ethyl]azanium dichloride?
The InChIKey is DWEXPOZBHBNAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4.2ClH/c21-15(22)13-5-1-3-11(19-13)9-17-7-8-18-10-12-4-2-6-14(20-12)16(23)24;;/h1-6,17-18H,7-10H2,(H,21,22)(H,23,24);2*1H.
What are the key properties of (6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylazaniumyl]ethyl]azanium dichloride?
(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylazaniumyl]ethyl]azanium dichloride has a molecular weight of 403.27 g/mol, XLogP of -7.29, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylazaniumyl]ethyl]azanium dichloride is sourced from PubChem (CID 139151240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).