calcium;6-[[10-[(6-carboxylato-2-pyridinyl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyridine-2-carboxylate;bis(triethylazanium);diperchlorate

C34H58CaCl2N6O14 — CID 139127418

IUPACcalcium;6-[[10-[(6-carboxylato-2-pyridinyl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyridine-2-carboxylate;bis(triethylazanium);diperchlorate
SMILESCC[NH+](CC)CC.CC[NH+](CC)CC.O=C([O-])c1cccc(CN2CCOCCN(Cc3cccc(C(=O)[O-])n3)CCOCC2)n1.[Ca+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H28N4O6.2C6H15N.Ca.2ClHO4/c27-21(28)19-5-1-3-17(23-19)15-25-7-11-31-13-9-26(10-14-32-12-8-25)16-18-4-2-6-20(24-18)22(29)30;2*1-4-7(5-2)6-3;;2*2-1(3,4)5/h1-6H,7-16H2,(H,27,28)(H,29,30);2*4-6H2,1-3H3;;2*(H,2,3,4,5)/q;;;+2;;/p-2
InChIKeyNSZFGTXFYUCRBW-UHFFFAOYSA-L
MW885.85 g/mol
LogP-11.48
Rot. Bonds12

About calcium;6-[[10-[(6-carboxylato-2-pyridinyl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyridine-2-carboxylate;bis(triethylazanium);diperchlorate

calcium;6-[[10-[(6-carboxylato-2-pyridinyl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyridine-2-carboxylate;bis(triethylazanium);diperchlorate (PubChem CID 139127418) has the molecular formula C34H58CaCl2N6O14 and a molecular weight of 885.85 g/mol. Its IUPAC name is calcium;6-[[10-[(6-carboxylato-2-pyridinyl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyridine-2-carboxylate;bis(triethylazanium);diperchlorate.

Molecular Properties

Compound Namecalcium;6-[[10-[(6-carboxylato-2-pyridinyl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyridine-2-carboxylate;bis(triethylazanium);diperchlorate
PubChem CID139127418
Molecular FormulaC34H58CaCl2N6O14
Molecular Weight885.85 g/mol
Exact Mass884.30
IUPAC Namecalcium;6-[[10-[(6-carboxylato-2-pyridinyl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyridine-2-carboxylate;bis(triethylazanium);diperchlorate
SMILESCC[NH+](CC)CC.CC[NH+](CC)CC.O=C([O-])c1cccc(CN2CCOCCN(Cc3cccc(C(=O)[O-])n3)CCOCC2)n1.[Ca+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H28N4O6.2C6H15N.Ca.2ClHO4/c27-21(28)19-5-1-3-17(23-19)15-25-7-11-31-13-9-26(10-14-32-12-8-25)16-18-4-2-6-20(24-18)22(29)30;2*1-4-7(5-2)6-3;;2*2-1(3,4)5/h1-6H,7-16H2,(H,27,28)(H,29,30);2*4-6H2,1-3H3;;2*(H,2,3,4,5)/q;;;+2;;/p-2
InChIKeyNSZFGTXFYUCRBW-UHFFFAOYSA-L
XLogP-11.48
TPSA324.34 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.85
LogP ≤ 5-11.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze calcium;6-[[10-[(6-carboxylato-2-pyridinyl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyridine-2-carboxylate;bis(triethylazanium);diperchlorate with MolForge

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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
Dimethyl 2,2'-Bipyridine-6,6'-dicarboxylate
CID 11477388
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
Methyl 6-(aminomethyl)picolinate
CID 29921664
Methyl 5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxylate dihydrochloride
CID 132322757
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
Ethyl 6-(aminomethyl)pyridine-2-carboxylate
CID 45489865
H4octapa
CID 58567075

Frequently Asked Questions

What is the IUPAC name of calcium;6-[[10-[(6-carboxylato-2-pyridinyl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyridine-2-carboxylate;bis(triethylazanium);diperchlorate?
The IUPAC name of calcium;6-[[10-[(6-carboxylato-2-pyridinyl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyridine-2-carboxylate;bis(triethylazanium);diperchlorate (CID 139127418) is calcium;6-[[10-[(6-carboxylato-2-pyridinyl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyridine-2-carboxylate;bis(triethylazanium);diperchlorate.
What is the SMILES notation for calcium;6-[[10-[(6-carboxylato-2-pyridinyl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyridine-2-carboxylate;bis(triethylazanium);diperchlorate?
The canonical SMILES for calcium;6-[[10-[(6-carboxylato-2-pyridinyl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyridine-2-carboxylate;bis(triethylazanium);diperchlorate is CC[NH+](CC)CC.CC[NH+](CC)CC.O=C([O-])c1cccc(CN2CCOCCN(Cc3cccc(C(=O)[O-])n3)CCOCC2)n1.[Ca+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of calcium;6-[[10-[(6-carboxylato-2-pyridinyl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyridine-2-carboxylate;bis(triethylazanium);diperchlorate?
The InChIKey is NSZFGTXFYUCRBW-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H28N4O6.2C6H15N.Ca.2ClHO4/c27-21(28)19-5-1-3-17(23-19)15-25-7-11-31-13-9-26(10-14-32-12-8-25)16-18-4-2-6-20(24-18)22(29)30;2*1-4-7(5-2)6-3;;2*2-1(3,4)5/h1-6H,7-16H2,(H,27,28)(H,29,30);2*4-6H2,1-3H3;;2*(H,2,3,4,5)/q;;;+2;;/p-2.
What are the key properties of calcium;6-[[10-[(6-carboxylato-2-pyridinyl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyridine-2-carboxylate;bis(triethylazanium);diperchlorate?
calcium;6-[[10-[(6-carboxylato-2-pyridinyl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyridine-2-carboxylate;bis(triethylazanium);diperchlorate has a molecular weight of 885.85 g/mol, XLogP of -11.48, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;6-[[10-[(6-carboxylato-2-pyridinyl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyridine-2-carboxylate;bis(triethylazanium);diperchlorate is sourced from PubChem (CID 139127418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).