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

C30H28N6O8 — CID 59806187

IUPAC6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN(CCN(Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C30H28N6O8/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/h1-12H,13-18H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyLNTDMEVLCRVXFK-UHFFFAOYSA-N
MW600.59 g/mol
LogP2.76
Rot. Bonds15

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

6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 59806187) has the molecular formula C30H28N6O8 and a molecular weight of 600.59 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.

Molecular Properties

Compound Name6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
PubChem CID59806187
Molecular FormulaC30H28N6O8
Molecular Weight600.59 g/mol
Exact Mass600.20
IUPAC Name6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN(CCN(Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C30H28N6O8/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/h1-12H,13-18H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyLNTDMEVLCRVXFK-UHFFFAOYSA-N
XLogP2.76
TPSA207.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.59
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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?
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 (CID 59806187) is 6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid.
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?
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 is 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?
The InChIKey is LNTDMEVLCRVXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O8/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/h1-12H,13-18H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44).
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?
6-[[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 600.59 g/mol, XLogP of 2.76, 15 rotatable bonds, 4 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 59806187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).