6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid;ethyl 6-(chloromethyl)pyridine-2-carboxylate;dihydrochloride

C39H40Cl3N7O10 — CID 158052256

IUPAC6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid;ethyl 6-(chloromethyl)pyridine-2-carboxylate;dihydrochloride
SMILESCCOC(=O)c1cccc(CCl)n1.Cl.Cl.O=C(O)c1cccc(CN(CCN(Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C30H28N6O8.C9H10ClNO2.2ClH/c37-27(38)23-9-1-5-19(31-23)15-35(16-20-6-2-10-24(32-20)28(39)40)13-14-36(17-21-7-3-11-25(33-21)29(41)42)18-22-8-4-12-26(34-22)30(43)44;1-2-13-9(12)8-5-3-4-7(6-10)11-8;;/h1-12H,13-18H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44);3-5H,2,6H2,1H3;2*1H
InChIKeyGBQHOCIGNLSOHI-UHFFFAOYSA-N
MW873.15 g/mol
LogP5.60
Rot. Bonds18

About 6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid;ethyl 6-(chloromethyl)pyridine-2-carboxylate;dihydrochloride

6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid;ethyl 6-(chloromethyl)pyridine-2-carboxylate;dihydrochloride (PubChem CID 158052256) has the molecular formula C39H40Cl3N7O10 and a molecular weight of 873.15 g/mol. Its IUPAC name is 6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid;ethyl 6-(chloromethyl)pyridine-2-carboxylate;dihydrochloride.

Molecular Properties

Compound Name6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid;ethyl 6-(chloromethyl)pyridine-2-carboxylate;dihydrochloride
PubChem CID158052256
Molecular FormulaC39H40Cl3N7O10
Molecular Weight873.15 g/mol
Exact Mass871.19
IUPAC Name6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid;ethyl 6-(chloromethyl)pyridine-2-carboxylate;dihydrochloride
SMILESCCOC(=O)c1cccc(CCl)n1.Cl.Cl.O=C(O)c1cccc(CN(CCN(Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C30H28N6O8.C9H10ClNO2.2ClH/c37-27(38)23-9-1-5-19(31-23)15-35(16-20-6-2-10-24(32-20)28(39)40)13-14-36(17-21-7-3-11-25(33-21)29(41)42)18-22-8-4-12-26(34-22)30(43)44;1-2-13-9(12)8-5-3-4-7(6-10)11-8;;/h1-12H,13-18H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44);3-5H,2,6H2,1H3;2*1H
InChIKeyGBQHOCIGNLSOHI-UHFFFAOYSA-N
XLogP5.60
TPSA246.43 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.15
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid;ethyl 6-(chloromethyl)pyridine-2-carboxylate;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 6-[6-[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylate
CID 11606672
3-Chloropropyl 6-[[6-[[6-(3-chloropropoxycarbonyl)pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate
CID 56599616
Ethyl 6-[[6-[[6-[(6-ethoxycarbonylpyridine-2-carbonyl)carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate
CID 102393256
Ruthenium 2,2'-bipyridine-6,6'-dicarboxylate
CID 170984222
methyl 6-[(E)-2-[3,5,6-tris[(E)-2-(6-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
CID 21746069
6-[2-[3,5,6-Tris[2-(6-carboxy-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylic acid
CID 54103373
Methyl 6-[2-[3,5,6-tris[2-(6-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
CID 54278586
Dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]pentanedioate
CID 59294994
Dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate
CID 59295004
Ethyl 6-[6-[[[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]methyl-(1-methoxy-1,5-dioxohexan-2-yl)amino]methyl]-2-pyridinyl]pyridine-2-carboxylate
CID 59557612
Ethyl 6-[6-[[[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]methyl-(1-methoxy-1,3-dioxobutan-2-yl)amino]methyl]-2-pyridinyl]pyridine-2-carboxylate
CID 59557615
6-[[2-[Bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 59806187

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid;ethyl 6-(chloromethyl)pyridine-2-carboxylate;dihydrochloride?
The IUPAC name of 6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid;ethyl 6-(chloromethyl)pyridine-2-carboxylate;dihydrochloride (CID 158052256) is 6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid;ethyl 6-(chloromethyl)pyridine-2-carboxylate;dihydrochloride.
What is the SMILES notation for 6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid;ethyl 6-(chloromethyl)pyridine-2-carboxylate;dihydrochloride?
The canonical SMILES for 6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid;ethyl 6-(chloromethyl)pyridine-2-carboxylate;dihydrochloride is CCOC(=O)c1cccc(CCl)n1.Cl.Cl.O=C(O)c1cccc(CN(CCN(Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)n1.
What is the InChIKey of 6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid;ethyl 6-(chloromethyl)pyridine-2-carboxylate;dihydrochloride?
The InChIKey is GBQHOCIGNLSOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O8.C9H10ClNO2.2ClH/c37-27(38)23-9-1-5-19(31-23)15-35(16-20-6-2-10-24(32-20)28(39)40)13-14-36(17-21-7-3-11-25(33-21)29(41)42)18-22-8-4-12-26(34-22)30(43)44;1-2-13-9(12)8-5-3-4-7(6-10)11-8;;/h1-12H,13-18H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44);3-5H,2,6H2,1H3;2*1H.
What are the key properties of 6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid;ethyl 6-(chloromethyl)pyridine-2-carboxylate;dihydrochloride?
6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid;ethyl 6-(chloromethyl)pyridine-2-carboxylate;dihydrochloride has a molecular weight of 873.15 g/mol, XLogP of 5.60, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid;ethyl 6-(chloromethyl)pyridine-2-carboxylate;dihydrochloride is sourced from PubChem (CID 158052256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).