nickel(2+);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate;perchlorate

C18H29ClN4NiO6 — CID 71676773

IUPACnickel(2+);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate;perchlorate
SMILESO=C([O-])c1ccc(CN2CCCNCCNCCCNCC2)cc1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H30N4O2.ClHO4.Ni/c23-18(24)17-5-3-16(4-6-17)15-22-13-2-9-20-11-10-19-7-1-8-21-12-14-22;2-1(3,4)5;/h3-6,19-21H,1-2,7-15H2,(H,23,24);(H,2,3,4,5);/q;;+2/p-2
InChIKeyQFDDAVPWAPLCEB-UHFFFAOYSA-L
MW491.60 g/mol
LogP-5.34
Rot. Bonds3

About nickel(2+);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate;perchlorate

nickel(2+);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate;perchlorate (PubChem CID 71676773) has the molecular formula C18H29ClN4NiO6 and a molecular weight of 491.60 g/mol. Its IUPAC name is nickel(2+);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate;perchlorate.

Molecular Properties

Compound Namenickel(2+);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate;perchlorate
PubChem CID71676773
Molecular FormulaC18H29ClN4NiO6
Molecular Weight491.60 g/mol
Exact Mass490.11
IUPAC Namenickel(2+);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate;perchlorate
SMILESO=C([O-])c1ccc(CN2CCCNCCNCCCNCC2)cc1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H30N4O2.ClHO4.Ni/c23-18(24)17-5-3-16(4-6-17)15-22-13-2-9-20-11-10-19-7-1-8-21-12-14-22;2-1(3,4)5;/h3-6,19-21H,1-2,7-15H2,(H,23,24);(H,2,3,4,5);/q;;+2/p-2
InChIKeyQFDDAVPWAPLCEB-UHFFFAOYSA-L
XLogP-5.34
TPSA171.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 5-5.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid
CID 87378452
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide
CID 54587637
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238
2-[[2-[[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 10483110
piperazin-1-yl-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 39284007
[4-(1,9-dithia-5,13-diazacyclohexadec-5-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone
CID 10603303
acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid
CID 154911280
1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane
CID 71676639

Frequently Asked Questions

What is the IUPAC name of nickel(2+);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate;perchlorate?
The IUPAC name of nickel(2+);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate;perchlorate (CID 71676773) is nickel(2+);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate;perchlorate.
What is the SMILES notation for nickel(2+);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate;perchlorate?
The canonical SMILES for nickel(2+);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate;perchlorate is O=C([O-])c1ccc(CN2CCCNCCNCCCNCC2)cc1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of nickel(2+);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate;perchlorate?
The InChIKey is QFDDAVPWAPLCEB-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H30N4O2.ClHO4.Ni/c23-18(24)17-5-3-16(4-6-17)15-22-13-2-9-20-11-10-19-7-1-8-21-12-14-22;2-1(3,4)5;/h3-6,19-21H,1-2,7-15H2,(H,23,24);(H,2,3,4,5);/q;;+2/p-2.
What are the key properties of nickel(2+);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate;perchlorate?
nickel(2+);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate;perchlorate has a molecular weight of 491.60 g/mol, XLogP of -5.34, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate;perchlorate is sourced from PubChem (CID 71676773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).