N-Methylmesoporphyrin|3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19,23-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-und...

General Information

Structure

Molecular Formula

C₃₅H₄₀N₄O₄

Molecular Mass

580.7165

Exact Mass

580.30495578

Charge

InChI

InChI=1S/C35H40N4O4/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28/h14-17,36H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-

InChIKey

YNWHQWMCLCANDI-YIYRCNGCSA-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\n(/c(=C\2)/c(CC)c3C)C)C(=C1CCC(=O)O)C

Isomeric Smiles

CCC1=C(C)C2=N/C/1=C\c1[nH]c(/C=C/3\N=C(/C=c\4/c(c(/c(=C/2)/n4C)CC)C)C(=C3CCC(=O)O)C)c(c1C)CCC(=O)O

Calculated Properties

JChem

Acid pKa

3.7063687

H Acceptors

H Donor

LogD (pH = 5.5)

6.1989994

LogD (pH = 7.4)

2.8761687

Log P

7.2534604

Molar Refractivity

168.6197

Polarizability

68.980675

Polar Surface Area

121.1

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

5.21

LOG S

-4.4

Solubility (Water)

2.32e-02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19,23-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid

Synonyms

N-Methylmesoporphyrin

IUPAC Traditional name

@N-methylmesoporphyrin

Names and Identifiers

Registration numbers

PubChem SID

16096513646509026

PubChem CID

444708

Registration numbers

Properties