4,9,14,19-tetraethyl-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene dihydrobromide

• ChemBase ID: 145724
• Molecular Formular: C32H40Br2N4
• Molecular Mass: 640.4948
• Monoisotopic Mass: 638.1619713
• SMILES: CCc1c(/c/2=C/C3=N/C(=C\c4c(c(c([nH]4)/C=C/4\N=C(/C=c/1\[nH]2)C(=C4CC)C)C)CC)/C(=C3CC)C)C.Br.Br
• Canonical SMILES: CCC1=C(C)/C/2=C/c3[nH]c(c(c3CC)C)/C=C/3\N=C(/C=c/4\[nH]/c(=C\C1=N2)/c(C)c4CC)C(=C3CC)C.Br.Br
• InChI: InChI=1S/C32H38N4.2BrH/c1-9-21-17(5)25-14-30-23(11-3)19(7)27(35-30)16-32-24(12-4)20(8)28(36-32)15-31-22(10-2)18(6)26(34-31)13-29(21)33-25;;/h13-16,33,36H,9-12H2,1-8H3;2*1H/b25-14-,26-13-,27-16-,28-15-,29-13-,30-14-,31-15-,32-16-
• InChIKey: OFTIRHMWTNCKQL-SEUKLDDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,9,14,19-tetraethyl-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene dihydrobromide
• IUPAC Traditional name: 4,9,14,19-tetraethyl-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene dihydrobromide
• Synonyms: 2,7,12,17-Tetraethyl-3,8,13,18-tetramethylporphyrin dihydrobromide; Etioporphyrin I dihydrobromide; 2,7,12,17-四乙基-3,8,13,18-四甲基卟啉 二氢溴酸; 初卟啉 I 二氢溴酸

Database IDs

• CAS Number: 69150-58-9
• MDL Number: MFCD00077765
• Beilstein Number: 4093283
• PubChem SID: 24869752; 24855207; 162239927
• PubChem CID: 16211707

CALCULATED PROPERTIES

• Acid pKa: 16.485336
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 10.416877
• LogD (pH = 7.4): 10.5163765
• Log P: 10.517725
• Molar Refractivity: 151.1902 cm^3
• Polarizability: 62.640377 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C32H38N4 · 2HBr

DETAILS

Sigma Aldrich - 252417

Frequently Asked Questions
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Packaging
100 mg in glass bottle
Application
Investigations to characterize the compound1,2