2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate

C14H28N2NiO9 — CID 139142546

IUPAC2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate
SMILESO.O.O=C([O-])CN1CCOCCOCCN(CC(=O)[O-])CCOCC1.[Ni+2]
InChIInChI=1S/C14H26N2O7.Ni.2H2O/c17-13(18)11-15-1-5-21-6-2-16(12-14(19)20)4-8-23-10-9-22-7-3-15;;;/h1-12H2,(H,17,18)(H,19,20);;2*1H2/q;+2;;/p-2
InChIKeyIRDPEBBIEWUTFC-UHFFFAOYSA-L
MW427.08 g/mol
LogP-5.50
Rot. Bonds4

About 2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate

2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate (PubChem CID 139142546) has the molecular formula C14H28N2NiO9 and a molecular weight of 427.08 g/mol. Its IUPAC name is 2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate.

Molecular Properties

Compound Name2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate
PubChem CID139142546
Molecular FormulaC14H28N2NiO9
Molecular Weight427.08 g/mol
Exact Mass426.11
IUPAC Name2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate
SMILESO.O.O=C([O-])CN1CCOCCOCCN(CC(=O)[O-])CCOCC1.[Ni+2]
InChIInChI=1S/C14H26N2O7.Ni.2H2O/c17-13(18)11-15-1-5-21-6-2-16(12-14(19)20)4-8-23-10-9-22-7-3-15;;;/h1-12H2,(H,17,18)(H,19,20);;2*1H2/q;+2;;/p-2
InChIKeyIRDPEBBIEWUTFC-UHFFFAOYSA-L
XLogP-5.50
TPSA177.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.08
LogP ≤ 5-5.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1,3-dimorpholin-4-ylpropan-2-one
CID 139559066
tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate)
CID 22660456
sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 169490819
1-morpholin-4-ylpropan-2-one;hydrochloride
CID 67491798
S-(2-morpholin-4-ylacetyl)sulfanyl 2-morpholin-4-ylethanethioate
CID 57225107
2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid
CID 101053388
sodium 3-methyl-4-morpholin-4-ylbut-2-enoate
CID 126782013
2-[4,7-bis(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 59693421
methyl 2-morpholin-4-ylacetate
CID 1268178
(E)-1-morpholin-4-ylpent-3-en-2-one
CID 146386174
ethane;N-methyl-2-morpholin-4-ylacetamide
CID 143296562
CID 59303797
CID 59303797

Frequently Asked Questions

What is the IUPAC name of 2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate?
The IUPAC name of 2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate (CID 139142546) is 2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate.
What is the SMILES notation for 2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate?
The canonical SMILES for 2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate is O.O.O=C([O-])CN1CCOCCOCCN(CC(=O)[O-])CCOCC1.[Ni+2].
What is the InChIKey of 2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate?
The InChIKey is IRDPEBBIEWUTFC-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H26N2O7.Ni.2H2O/c17-13(18)11-15-1-5-21-6-2-16(12-14(19)20)4-8-23-10-9-22-7-3-15;;;/h1-12H2,(H,17,18)(H,19,20);;2*1H2/q;+2;;/p-2.
What are the key properties of 2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate?
2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate has a molecular weight of 427.08 g/mol, XLogP of -5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate is sourced from PubChem (CID 139142546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).