copper(2+) ion trisodium 5-(2-carboxylatoethyl)-7-(carboxylatomethyl)-19-ethenyl-14-ethyl-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene-21,23-diide-9-carboxylate

• ChemBase ID: 295388
• Molecular Formular: C34H31CuN4Na3O6
• Molecular Mass: 724.14845
• Monoisotopic Mass: 723.12326508
• SMILES: CCC1=C(/C/2=C/c3c(c(c([n-]3)/C=C/3\N=C(/C(=c\4/c(c(/c(=C/C1=N2)/[n-]4)C)C(=O)[O-])/CC(=O)[O-])C(C3C)CCC(=O)[O-])C)C=C)C.[Na+].[Na+].[Na+].[Cu+2]
• Canonical SMILES: CCC1=C(C)/C/2=C/c3[n-]c(c(c3C=C)C)/C=C/3\N=C(/C(=c/4\[n-]/c(=C\C1=N2)/c(C)c4C(=O)[O-])/CC(=O)[O-])C(CCC(=O)[O-])C3C.[Na+].[Na+].[Na+].[Cu+2]
• InChI: InChI=1S/C34H36N4O6.Cu.3Na/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;;;;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);;;;/q;+2;3*+1/p-5
• InChIKey: HWDGVJUIHRPKFR-UHFFFAOYSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: copper(2+) ion trisodium 5-(2-carboxylatoethyl)-7-(carboxylatomethyl)-19-ethenyl-14-ethyl-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene-21,23-diide-9-carboxylate
• IUPAC Traditional name: copper(2+) ion trisodium 5-(2-carboxylatoethyl)-7-(carboxylatomethyl)-19-ethenyl-14-ethyl-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene-21,23-diide-9-carboxylate
• Synonyms: Chlorophyllin, coppered trisodium salt; 叶绿素铜钠

Database IDs

• CAS Number: 11006-34-1
• EC Number: 234-242-5
• MDL Number: MFCD00012149
• PubChem SID: 180680919
• PubChem CID: 23725082

CALCULATED PROPERTIES

• Acid pKa: 3.0393355
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 1.9027147
• LogD (pH = 7.4): -2.6582701
• Log P: 4.237542
• Molar Refractivity: 199.634 cm^3
• Polarizability: 65.641426 Å^3
• Polar Surface Area: 171.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• RTECS: GS2168866
• TSCA Listed: 是