(1S,4S,8S,11S,15R)-1-({4-[(1S,4S,8S,11S,15R)-1,4,8,11-tetraaza-15-cupratetracyclo[6.6.1.0^{4,15}.0^{11,15}]pentadecan-1-ium-1-ylmethyl]phenyl}methyl)-1,4,8,11-tetraaza-15-cupratetracyclo[6.6.1.0^{4,15}.0^{11,15}]pentadecan-1-ium

• ChemBase ID: 1999
• Molecular Formular: C28H48Cu2N8++
• Molecular Mass: 623.82632
• Monoisotopic Mass: 622.25938858
• SMILES: C1CN2CCN3CCC[N@@+]4(CCN(C1)[Cu@@]234)Cc1ccc(C[N@@+]23CCCN4CCN5CCCN(CC2)[Cu@]345)cc1
• Canonical SMILES: C1CN2CC[N@@+]3([Cu@]42N(C1)CCN4CCC3)Cc1ccc(cc1)C[N@@+]12CCCN3[Cu@@]42N(CC1)CCCN4CC3
• InChI: InChI=1S/C28H48N8.2Cu/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36;;/h5-8H,1-4,9-26H2;;/q-6;2*+4
• InChIKey: FXKCQEUBRKEWMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,8S,11S,15R)-1-({4-[(1S,4S,8S,11S,15R)-1,4,8,11-tetraaza-15-cupratetracyclo[6.6.1.0^{4,15}.0^{11,15}]pentadecan-1-ium-1-ylmethyl]phenyl}methyl)-1,4,8,11-tetraaza-15-cupratetracyclo[6.6.1.0^{4,15}.0^{11,15}]pentadecan-1-ium
• IUPAC Traditional name: @cu-bicyclam
• Synonyms: Cu-Bicyclam

Database IDs

• PubChem SID: 160965454; 46505201
• PubChem CID: 23644096

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.621817
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -7.4386578
• LogD (pH = 7.4): -7.1487484
• Log P: -7.144348
• Molar Refractivity: 151.4174 cm^3
• Polarizability: 64.93306 Å^3
• Polar Surface Area: 19.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -1.05
• LOG S: -3.91
• Solubility (Water): 8.64e-02 g/l

DETAILS

DrugBank - DB02250

Drug information: experimental