copper;3-[11-(2-carboxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]propanoate;methanol;perchlorate

C19H37ClCuN4O9 — CID 139151772

IUPACcopper;3-[11-(2-carboxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]propanoate;methanol;perchlorate
SMILESCO.O=C([O-])CCN1CCCN2CCN(CCC(=O)O)CCCN(CC1)CC2.[Cu+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H34N4O4.CH4O.ClHO4.Cu/c23-17(24)3-9-19-5-1-7-21-13-12-20(10-4-18(25)26)6-2-8-22(14-11-19)16-15-21;1-2;2-1(3,4)5;/h1-16H2,(H,23,24)(H,25,26);2H,1H3;(H,2,3,4,5);/q;;;+2/p-2
InChIKeyYMIPUHKRXUMJJN-UHFFFAOYSA-L
MW564.52 g/mol
LogP-6.53
Rot. Bonds6

About copper;3-[11-(2-carboxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]propanoate;methanol;perchlorate

copper;3-[11-(2-carboxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]propanoate;methanol;perchlorate (PubChem CID 139151772) has the molecular formula C19H37ClCuN4O9 and a molecular weight of 564.52 g/mol. Its IUPAC name is copper;3-[11-(2-carboxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]propanoate;methanol;perchlorate.

Molecular Properties

Compound Namecopper;3-[11-(2-carboxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]propanoate;methanol;perchlorate
PubChem CID139151772
Molecular FormulaC19H37ClCuN4O9
Molecular Weight564.52 g/mol
Exact Mass563.15
IUPAC Namecopper;3-[11-(2-carboxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]propanoate;methanol;perchlorate
SMILESCO.O=C([O-])CCN1CCCN2CCN(CCC(=O)O)CCCN(CC1)CC2.[Cu+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H34N4O4.CH4O.ClHO4.Cu/c23-17(24)3-9-19-5-1-7-21-13-12-20(10-4-18(25)26)6-2-8-22(14-11-19)16-15-21;1-2;2-1(3,4)5;/h1-16H2,(H,23,24)(H,25,26);2H,1H3;(H,2,3,4,5);/q;;;+2/p-2
InChIKeyYMIPUHKRXUMJJN-UHFFFAOYSA-L
XLogP-6.53
TPSA202.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.52
LogP ≤ 5-6.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid
CID 22889167
3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid
CID 82323042
hydrazine;3-piperidin-1-ylpropanoic acid
CID 161275938
2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
CID 15490221
copper;ethyl 3-(4,8,11-trimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)propanoate;diperchlorate
CID 71677141
4-[4-(2-carboxyethyl)piperazin-1-yl]butanoic acid
CID 82323105
tris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol
CID 22071895
3-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82486745
manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate
CID 59908640
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
CID 18526454
3-(4-methylpiperazin-4-ium-1-yl)propanoate
CID 51589872
3-[4-(cyclopropylmethyl)piperazin-1-yl]propanoic acid
CID 43560613

Frequently Asked Questions

What is the IUPAC name of copper;3-[11-(2-carboxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]propanoate;methanol;perchlorate?
The IUPAC name of copper;3-[11-(2-carboxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]propanoate;methanol;perchlorate (CID 139151772) is copper;3-[11-(2-carboxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]propanoate;methanol;perchlorate.
What is the SMILES notation for copper;3-[11-(2-carboxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]propanoate;methanol;perchlorate?
The canonical SMILES for copper;3-[11-(2-carboxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]propanoate;methanol;perchlorate is CO.O=C([O-])CCN1CCCN2CCN(CCC(=O)O)CCCN(CC1)CC2.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of copper;3-[11-(2-carboxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]propanoate;methanol;perchlorate?
The InChIKey is YMIPUHKRXUMJJN-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H34N4O4.CH4O.ClHO4.Cu/c23-17(24)3-9-19-5-1-7-21-13-12-20(10-4-18(25)26)6-2-8-22(14-11-19)16-15-21;1-2;2-1(3,4)5;/h1-16H2,(H,23,24)(H,25,26);2H,1H3;(H,2,3,4,5);/q;;;+2/p-2.
What are the key properties of copper;3-[11-(2-carboxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]propanoate;methanol;perchlorate?
copper;3-[11-(2-carboxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]propanoate;methanol;perchlorate has a molecular weight of 564.52 g/mol, XLogP of -6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;3-[11-(2-carboxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]propanoate;methanol;perchlorate is sourced from PubChem (CID 139151772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).