disodium;3-[18-(2-carboxylatoethyl)-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-13-(2,2,2-trifluoro-1-hydroxyethyl)-22H-porphyrin-2-yl]propanoate

C33H29F3N4Na2O6 — CID 173334100

IUPACdisodium;3-[18-(2-carboxylatoethyl)-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-13-(2,2,2-trifluoro-1-hydroxyethyl)-22H-porphyrin-2-yl]propanoate
SMILESCC1=C(CCC(=O)[O-])/C2=C/C3=N/C(=C\c4[nH]/c(c(=CO)c4C)=C\C4=N/C(=C\C1=N2)C(C(O)C(F)(F)F)=C4C)C(C)=C3CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C33H31F3N4O6.2Na/c1-14-18(5-7-29(42)43)25-12-26-19(6-8-30(44)45)15(2)23(38-26)11-28-31(32(46)33(34,35)36)17(4)24(40-28)10-27-20(13-41)16(3)22(39-27)9-21(14)37-25;;/h9-13,32,39,41,46H,5-8H2,1-4H3,(H,42,43)(H,44,45);;/q;2*+1/p-2/b20-13?,21-9-,26-12-,27-10-,28-11-;;
InChIKeyXJHLGMYDWIRRHY-MQLPSFQYSA-L
MW680.59 g/mol
LogP-4.17
Rot. Bonds7

About disodium;3-[18-(2-carboxylatoethyl)-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-13-(2,2,2-trifluoro-1-hydroxyethyl)-22H-porphyrin-2-yl]propanoate

disodium;3-[18-(2-carboxylatoethyl)-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-13-(2,2,2-trifluoro-1-hydroxyethyl)-22H-porphyrin-2-yl]propanoate (PubChem CID 173334100) has the molecular formula C33H29F3N4Na2O6 and a molecular weight of 680.59 g/mol. Its IUPAC name is disodium;3-[18-(2-carboxylatoethyl)-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-13-(2,2,2-trifluoro-1-hydroxyethyl)-22H-porphyrin-2-yl]propanoate.

Molecular Properties

Compound Namedisodium;3-[18-(2-carboxylatoethyl)-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-13-(2,2,2-trifluoro-1-hydroxyethyl)-22H-porphyrin-2-yl]propanoate
PubChem CID173334100
Molecular FormulaC33H29F3N4Na2O6
Molecular Weight680.59 g/mol
Exact Mass680.18
IUPAC Namedisodium;3-[18-(2-carboxylatoethyl)-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-13-(2,2,2-trifluoro-1-hydroxyethyl)-22H-porphyrin-2-yl]propanoate
SMILESCC1=C(CCC(=O)[O-])/C2=C/C3=N/C(=C\c4[nH]/c(c(=CO)c4C)=C\C4=N/C(=C\C1=N2)C(C(O)C(F)(F)F)=C4C)C(C)=C3CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C33H31F3N4O6.2Na/c1-14-18(5-7-29(42)43)25-12-26-19(6-8-30(44)45)15(2)23(38-26)11-28-31(32(46)33(34,35)36)17(4)24(40-28)10-27-20(13-41)16(3)22(39-27)9-21(14)37-25;;/h9-13,32,39,41,46H,5-8H2,1-4H3,(H,42,43)(H,44,45);;/q;2*+1/p-2/b20-13?,21-9-,26-12-,27-10-,28-11-;;
InChIKeyXJHLGMYDWIRRHY-MQLPSFQYSA-L
XLogP-4.17
TPSA173.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.59
LogP ≤ 5-4.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[18-(2-carboxylatoethyl)-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-13-(2,2,2-trifluoro-1-hydroxyethyl)-22H-porphyrin-2-yl]propanoate?
The IUPAC name of disodium;3-[18-(2-carboxylatoethyl)-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-13-(2,2,2-trifluoro-1-hydroxyethyl)-22H-porphyrin-2-yl]propanoate (CID 173334100) is disodium;3-[18-(2-carboxylatoethyl)-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-13-(2,2,2-trifluoro-1-hydroxyethyl)-22H-porphyrin-2-yl]propanoate.
What is the SMILES notation for disodium;3-[18-(2-carboxylatoethyl)-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-13-(2,2,2-trifluoro-1-hydroxyethyl)-22H-porphyrin-2-yl]propanoate?
The canonical SMILES for disodium;3-[18-(2-carboxylatoethyl)-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-13-(2,2,2-trifluoro-1-hydroxyethyl)-22H-porphyrin-2-yl]propanoate is CC1=C(CCC(=O)[O-])/C2=C/C3=N/C(=C\c4[nH]/c(c(=CO)c4C)=C\C4=N/C(=C\C1=N2)C(C(O)C(F)(F)F)=C4C)C(C)=C3CCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-[18-(2-carboxylatoethyl)-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-13-(2,2,2-trifluoro-1-hydroxyethyl)-22H-porphyrin-2-yl]propanoate?
The InChIKey is XJHLGMYDWIRRHY-MQLPSFQYSA-L. The full InChI is InChI=1S/C33H31F3N4O6.2Na/c1-14-18(5-7-29(42)43)25-12-26-19(6-8-30(44)45)15(2)23(38-26)11-28-31(32(46)33(34,35)36)17(4)24(40-28)10-27-20(13-41)16(3)22(39-27)9-21(14)37-25;;/h9-13,32,39,41,46H,5-8H2,1-4H3,(H,42,43)(H,44,45);;/q;2*+1/p-2/b20-13?,21-9-,26-12-,27-10-,28-11-;;.
What are the key properties of disodium;3-[18-(2-carboxylatoethyl)-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-13-(2,2,2-trifluoro-1-hydroxyethyl)-22H-porphyrin-2-yl]propanoate?
disodium;3-[18-(2-carboxylatoethyl)-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-13-(2,2,2-trifluoro-1-hydroxyethyl)-22H-porphyrin-2-yl]propanoate has a molecular weight of 680.59 g/mol, XLogP of -4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[18-(2-carboxylatoethyl)-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-13-(2,2,2-trifluoro-1-hydroxyethyl)-22H-porphyrin-2-yl]propanoate is sourced from PubChem (CID 173334100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).