copper bis(2,4,6-trimethoxycyclohexane-1,3,5-triamine)

C18H42CuN6O6+2 — CID 6397776

IUPACcopper bis(2,4,6-trimethoxycyclohexane-1,3,5-triamine)
SMILESCOC1C(N)C(OC)C(N)C(OC)C1N.COC1C(N)C(OC)C(N)C(OC)C1N.[Cu+2]
InChIInChI=1S/2C9H21N3O3.Cu/c2*1-13-7-4(10)8(14-2)6(12)9(15-3)5(7)11;/h2*4-9H,10-12H2,1-3H3;/q;;+2
InChIKeyNIKWTOHLCMPAKB-UHFFFAOYSA-N
MW502.12 g/mol
LogP-3.95
Rot. Bonds6

About copper bis(2,4,6-trimethoxycyclohexane-1,3,5-triamine)

copper bis(2,4,6-trimethoxycyclohexane-1,3,5-triamine) (PubChem CID 6397776) has the molecular formula C18H42CuN6O6+2 and a molecular weight of 502.12 g/mol. Its IUPAC name is copper bis(2,4,6-trimethoxycyclohexane-1,3,5-triamine).

Molecular Properties

Compound Namecopper bis(2,4,6-trimethoxycyclohexane-1,3,5-triamine)
PubChem CID6397776
Molecular FormulaC18H42CuN6O6+2
Molecular Weight502.12 g/mol
Exact Mass501.25
IUPAC Namecopper bis(2,4,6-trimethoxycyclohexane-1,3,5-triamine)
SMILESCOC1C(N)C(OC)C(N)C(OC)C1N.COC1C(N)C(OC)C(N)C(OC)C1N.[Cu+2]
InChIInChI=1S/2C9H21N3O3.Cu/c2*1-13-7-4(10)8(14-2)6(12)9(15-3)5(7)11;/h2*4-9H,10-12H2,1-3H3;/q;;+2
InChIKeyNIKWTOHLCMPAKB-UHFFFAOYSA-N
XLogP-3.95
TPSA211.50 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500502.12
LogP ≤ 5-3.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of copper bis(2,4,6-trimethoxycyclohexane-1,3,5-triamine)?
The IUPAC name of copper bis(2,4,6-trimethoxycyclohexane-1,3,5-triamine) (CID 6397776) is copper bis(2,4,6-trimethoxycyclohexane-1,3,5-triamine).
What is the SMILES notation for copper bis(2,4,6-trimethoxycyclohexane-1,3,5-triamine)?
The canonical SMILES for copper bis(2,4,6-trimethoxycyclohexane-1,3,5-triamine) is COC1C(N)C(OC)C(N)C(OC)C1N.COC1C(N)C(OC)C(N)C(OC)C1N.[Cu+2].
What is the InChIKey of copper bis(2,4,6-trimethoxycyclohexane-1,3,5-triamine)?
The InChIKey is NIKWTOHLCMPAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H21N3O3.Cu/c2*1-13-7-4(10)8(14-2)6(12)9(15-3)5(7)11;/h2*4-9H,10-12H2,1-3H3;/q;;+2.
What are the key properties of copper bis(2,4,6-trimethoxycyclohexane-1,3,5-triamine)?
copper bis(2,4,6-trimethoxycyclohexane-1,3,5-triamine) has a molecular weight of 502.12 g/mol, XLogP of -3.95, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(2,4,6-trimethoxycyclohexane-1,3,5-triamine) is sourced from PubChem (CID 6397776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).