chempirical

Hematoporphyrin dihydrochloride

C34H40Cl2N4O6CAS 17696-69-4671.62 g/mol

Open in Covalent MOL file
OHONHNNHNOHHOOHOHClHCl
AlcoholAlkeneCarboxylic acid

Properties

Molecular formula
C34H40Cl2N4O6
Molar mass
671.62 g/mol
Exact mass
670.2325 Da
logP
6.95Crippen estimate
Polar surface area
172.4 Ų
H-bond donors / acceptors
6 / 6
Rotatable bonds
8

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
17696-69-4
SMILES
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(C)O)C(C)=C4C(C)O)c(C)c3CCC(=O)O.Cl.Cl
InChIKey
QCLJGYHFHNRFIL-PLTHMAMMSA-N
InChI
InChI=1S/C34H38N4O6.2ClH/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;;/h11-14,19-20,36-37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);2*1H/b23-11-,24-12-,25-11?,26-13-,27-14?,28-14-,29-12?,30-13?;;

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-, hydrochloride (1:2)
  • 2,18-Porphinedipropionic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-, dihydrochloride
  • 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-, dihydrochloride
  • Hematoporphyrin IX dihydrochloride

Work with Hematoporphyrin dihydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Hematoporphyrin14459-29-1Free base

Similar compounds

Protoporphyrin IX553-12-854 % similar 2,18-Dimethyl 7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoate5522-66-740 % similar Protoporphyrin disodium50865-01-539 % similar Heme B14875-96-839 % similar Cytochrome C9007-43-637 % similar 2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-A149402-51-736 % similar Chlorin E619660-77-635 % similar Pyropheophorbide A24533-72-035 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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