CAS 17696-69-4 | 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-, hydrochloride (1:2) | CAS Number 17696-69-4

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17696-69-4 | 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-, hydrochloride (1:2)

CAS No: 17696-69-4 Catalog No: AG002503 MDL No:MFCD00013470

Product Description

Catalog Number:

AG002503

Chemical Name:

21H,23H-Porphine-2,18-dipropanoic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-, hydrochloride (1:2)

CAS Number:

17696-69-4

Molecular Formula:

C34H40Cl2N4O6

Molecular Weight:

671.6106

MDL Number:

MFCD00013470

IUPAC Name:

3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride

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;;/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);2*1H

InChI Key:

WZQQOXSHARXAID-UHFFFAOYSA-N

SMILES:

OC(=O)CCC1=C(C)/C/2=C/c3[nH]c(c(c3C)C(O)C)/C=C/3\N=C(/C=c/4\[nH]/c(=C\C1=N2)/c(CCC(=O)O)c4C)C(=C3C)C(O)C.Cl.Cl

EC Number:

241-699-4

Properties

Complexity:

1020

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

670.232g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

671.616g/mol

Monoisotopic Mass:

670.232g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

172A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

Literature

Title	Journal
Novel phosphoramidates with porphine and nitrogenous drug: one-pot synthesis and orientation to cancer cells.	European journal of medicinal chemistry 20100301