copper bis(2-(1,2-diaminoethyl)benzoate)

C18H22CuN4O4 — CID 23344060

IUPACcopper bis(2-(1,2-diaminoethyl)benzoate)
SMILESNCC(N)c1ccccc1C(=O)[O-].NCC(N)c1ccccc1C(=O)[O-].[Cu+2]
InChIInChI=1S/2C9H12N2O2.Cu/c2*10-5-8(11)6-3-1-2-4-7(6)9(12)13;/h2*1-4,8H,5,10-11H2,(H,12,13);/q;;+2/p-2
InChIKeyYJRJFTHVWDMEAA-UHFFFAOYSA-L
MW421.94 g/mol
LogP-1.99
Rot. Bonds6

About copper bis(2-(1,2-diaminoethyl)benzoate)

copper bis(2-(1,2-diaminoethyl)benzoate) (PubChem CID 23344060) has the molecular formula C18H22CuN4O4 and a molecular weight of 421.94 g/mol. Its IUPAC name is copper bis(2-(1,2-diaminoethyl)benzoate).

Molecular Properties

Compound Namecopper bis(2-(1,2-diaminoethyl)benzoate)
PubChem CID23344060
Molecular FormulaC18H22CuN4O4
Molecular Weight421.94 g/mol
Exact Mass421.09
IUPAC Namecopper bis(2-(1,2-diaminoethyl)benzoate)
SMILESNCC(N)c1ccccc1C(=O)[O-].NCC(N)c1ccccc1C(=O)[O-].[Cu+2]
InChIInChI=1S/2C9H12N2O2.Cu/c2*10-5-8(11)6-3-1-2-4-7(6)9(12)13;/h2*1-4,8H,5,10-11H2,(H,12,13);/q;;+2/p-2
InChIKeyYJRJFTHVWDMEAA-UHFFFAOYSA-L
XLogP-1.99
TPSA184.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.94
LogP ≤ 5-1.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 66516096
3-methylbutyl 2-(1,2-diaminoethyl)benzoate
CID 175603217
2-[2-[(1R)-1,2-diaminoethyl]phenyl]acetic acid
CID 66516484
3-(1,2-diaminoethyl)phthalic acid
CID 175050908
2-[(1S)-1-carboxylatopropyl]benzoate
CID 7052967
2-[(1S)-1,3-diaminopropyl]benzoic acid
CID 171220788
2-[3-[(1R)-1,2-diaminoethyl]-2-hydroxyphenyl]acetic acid
CID 66516952
pentakis(lead(2+));phthalate
CID 173427098
disilver;phthalate
CID 21449237
trimagnesium;phthalate
CID 142758668
lead(2+) dihydride;phthalate
CID 155293254
nickel(2+);phthalate
CID 15798393

Frequently Asked Questions

What is the IUPAC name of copper bis(2-(1,2-diaminoethyl)benzoate)?
The IUPAC name of copper bis(2-(1,2-diaminoethyl)benzoate) (CID 23344060) is copper bis(2-(1,2-diaminoethyl)benzoate).
What is the SMILES notation for copper bis(2-(1,2-diaminoethyl)benzoate)?
The canonical SMILES for copper bis(2-(1,2-diaminoethyl)benzoate) is NCC(N)c1ccccc1C(=O)[O-].NCC(N)c1ccccc1C(=O)[O-].[Cu+2].
What is the InChIKey of copper bis(2-(1,2-diaminoethyl)benzoate)?
The InChIKey is YJRJFTHVWDMEAA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H12N2O2.Cu/c2*10-5-8(11)6-3-1-2-4-7(6)9(12)13;/h2*1-4,8H,5,10-11H2,(H,12,13);/q;;+2/p-2.
What are the key properties of copper bis(2-(1,2-diaminoethyl)benzoate)?
copper bis(2-(1,2-diaminoethyl)benzoate) has a molecular weight of 421.94 g/mol, XLogP of -1.99, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(2-(1,2-diaminoethyl)benzoate) is sourced from PubChem (CID 23344060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).