3-[20-(2-carboxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid dihydrochloride

• ChemBase ID: 105877
• Molecular Formular: C30H32Cl2N4O4
• Molecular Mass: 583.50548
• Monoisotopic Mass: 582.18006088
• SMILES: Cl.Cl.Cc1c/c/2=C/C3=N/C(=C/c4c(CCC(=O)O)c(C)c([nH]4)/C=C/4\N=C(C=C4C)/C=c/1\[nH]2)/C(=C3C)CCC(=O)O
• Canonical SMILES: OC(=O)CCC1=C(C)C2=N/C/1=C/c1[nH]c(c(c1CCC(=O)O)C)/C=C/1\N=C(/C=c/3\[nH]/c(=C\2)/cc3C)C=C1C.Cl.Cl
• InChI: InChI=1S/C30H30N4O4.2ClH/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;;/h9-14,31,34H,5-8H2,1-4H3,(H,35,36)(H,37,38);2*1H/b19-11-,20-12-,23-11-,24-13-,25-12+,26-13-,27-14+,28-14-
• InChIKey: CRUCDRBIKFXOMR-OOFSWLHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[20-(2-carboxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid dihydrochloride
• IUPAC Traditional name: deuteroporphyrin dihydrochloride
• Synonyms: DEUTEROPORPHYRIN IX DIHYDROCHLORIDE

Database IDs

• CAS Number: 68929-05-5
• EC Number: 273-037-5
• PubChem SID: 162087261
• PubChem CID: 21118834

CALCULATED PROPERTIES

• Acid pKa: 3.7842436
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 4.1967316
• LogD (pH = 7.4): 0.8569392
• Log P: 5.040661
• Molar Refractivity: 144.4386 cm^3
• Polarizability: 60.00069 Å^3
• Polar Surface Area: 131.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C, Protect from light

Product Information

• Purity: >97%

DETAILS

MP Biomedicals - 02194892

Dihydrochloride
Purity: >97%