CAS 68938-72-7|3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19-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...

General Information

Structure

Molecular Formula

C₃₄H₄₀Cl₂N₄O₄

Molecular Mass

639.6118

Exact Mass

638.24266114

Charge

InChI

InChI=1S/C34H38N4O4.2ClH/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h13-16,35,38H,7-12H2,1-6H3,(H,39,40)(H,41,42);2*1H/b25-13-,26-13+,27-14-,28-15-,29-14-,30-15-,31-16+,32-16-;;

InChIKey

LLAQRSFKJHORNW-QLIDGOHVSA-N

Canonic Smiles

CCC1=C(C)C2=N/C/1=C\c1[nH]c(c(c1C)CCC(=O)O)/C=C\1/N=C(/C=c/3\[nH]/c(=C\2)/c(CC)c3C)C(=C1CCC(=O)O)C.Cl.Cl

Isomeric Smiles

Cl.Cl.CCc1c(C)/c/2=C/C3=N/C(=C/c4c(CCC(=O)O)c(C)c([nH]4)/C=C/4\N=C(/C=c/1\[nH]2)C(=C4CC)C)/C(=C3C)CCC(=O)O

Calculated Properties

JChem

Acid pKa

3.7339692

H Acceptors

H Donor

LogD (pH = 5.5)

6.0435367

LogD (pH = 7.4)

2.7033622

Log P

7.0503416

Molar Refractivity

163.723

Polarizability

67.21787

Polar Surface Area

131.96

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19-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 3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid dihydrochloride

IUPAC Traditional name

Synonyms

MESOPORPHYRIN IX7,12-二乙基-3,8,13,17-四甲基-21H,23H-卟啉-2,18-二丙酸二盐酸盐7,12-Diethyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropionic acid dihydrochloride中卟啉 IX 二盐酸盐Mesoporphyrin IX dihydrochloride间卟啉IX 二盐酸盐

Names and Identifiers

Registration numbers

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