sodium 3-[12-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethenyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-7-ethenyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid

C68H70N8NaO9+ — CID 135962850

IUPACsodium 3-[12-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethenyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-7-ethenyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
SMILESC=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)C(C)=C3C(C)OC(C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C.[Na+]
InChIInChI=1S/C68H70N8O9.Na/c1-13-41-31(3)47-23-48-33(5)43(15-19-63(77)78)57(71-48)30-60-46(18-22-66(83)84)36(8)52(74-60)28-62-68(38(10)54(76-62)26-56(41)69-47)40(12)85-39(11)67-37(9)53-24-49-34(6)44(16-20-64(79)80)58(72-49)29-59-45(17-21-65(81)82)35(7)50(73-59)25-55-42(14-2)32(4)51(70-55)27-61(67)75-53;/h13-14,23-30,39-40,69-70,73,76H,1-2,15-22H2,3-12H3,(H,77,78)(H,79,80)(H,81,82)(H,83,84);/q;+1/b47-23-,48-23-,49-24-,50-25-,51-27-,52-28-,53-24-,54-26-,55-25-,56-26-,57-30-,58-29-,59-29-,60-30-,61-27-,62-28-;
InChIKeyYDBLPXMICMPSED-NHUXPMOPSA-N
MW1166.34 g/mol
LogP11.97
Rot. Bonds18

About sodium 3-[12-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethenyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-7-ethenyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid

sodium 3-[12-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethenyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-7-ethenyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 135962850) has the molecular formula C68H70N8NaO9+ and a molecular weight of 1166.34 g/mol. Its IUPAC name is sodium 3-[12-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethenyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-7-ethenyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Namesodium 3-[12-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethenyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-7-ethenyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
PubChem CID135962850
Molecular FormulaC68H70N8NaO9+
Molecular Weight1166.34 g/mol
Exact Mass1165.52
IUPAC Namesodium 3-[12-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethenyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-7-ethenyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
SMILESC=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)C(C)=C3C(C)OC(C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C.[Na+]
InChIInChI=1S/C68H70N8O9.Na/c1-13-41-31(3)47-23-48-33(5)43(15-19-63(77)78)57(71-48)30-60-46(18-22-66(83)84)36(8)52(74-60)28-62-68(38(10)54(76-62)26-56(41)69-47)40(12)85-39(11)67-37(9)53-24-49-34(6)44(16-20-64(79)80)58(72-49)29-59-45(17-21-65(81)82)35(7)50(73-59)25-55-42(14-2)32(4)51(70-55)27-61(67)75-53;/h13-14,23-30,39-40,69-70,73,76H,1-2,15-22H2,3-12H3,(H,77,78)(H,79,80)(H,81,82)(H,83,84);/q;+1/b47-23-,48-23-,49-24-,50-25-,51-27-,52-28-,53-24-,54-26-,55-25-,56-26-,57-30-,58-29-,59-29-,60-30-,61-27-,62-28-;
InChIKeyYDBLPXMICMPSED-NHUXPMOPSA-N
XLogP11.97
TPSA273.15 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.34
LogP ≤ 511.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze sodium 3-[12-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethenyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-7-ethenyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid with MolForge

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Related Compounds

3-[18-(2-carboxyethyl)-7-(1-hydroxyethyl)-12-(1-methoxyethyl)-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 171688032
3-[18-(2-carboxyethyl)-13-ethenyl-8-ethyl-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
CID 163674518
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;manganese
CID 67092679
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
CID 135564700
3-[13,18-bis(2-carboxyethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoic acid
CID 20849163
3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 174141427
3-[18-(2-carboxyethyl)-13-ethenyl-8-(1-hydroxy-2-nitroethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 102403302
3-[18-but-3-enyl-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 163385134
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-8-ethyl-3,13,17-trimethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 173478654
3-[13-[1-[2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxyethoxy]ethyl]-18-(2-carboxyethyl)-8-ethenyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;manganese(2+)
CID 10191809
3-[7-[1-[5-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]pentoxy]ethyl]-18-(2-carboxyethyl)-12-ethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 135682946
ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 11422811

Frequently Asked Questions

What is the IUPAC name of sodium 3-[12-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethenyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-7-ethenyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?
The IUPAC name of sodium 3-[12-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethenyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-7-ethenyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid (CID 135962850) is sodium 3-[12-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethenyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-7-ethenyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for sodium 3-[12-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethenyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-7-ethenyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for sodium 3-[12-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethenyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-7-ethenyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid is C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)C(C)=C3C(C)OC(C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C.[Na+].
What is the InChIKey of sodium 3-[12-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethenyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-7-ethenyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?
The InChIKey is YDBLPXMICMPSED-NHUXPMOPSA-N. The full InChI is InChI=1S/C68H70N8O9.Na/c1-13-41-31(3)47-23-48-33(5)43(15-19-63(77)78)57(71-48)30-60-46(18-22-66(83)84)36(8)52(74-60)28-62-68(38(10)54(76-62)26-56(41)69-47)40(12)85-39(11)67-37(9)53-24-49-34(6)44(16-20-64(79)80)58(72-49)29-59-45(17-21-65(81)82)35(7)50(73-59)25-55-42(14-2)32(4)51(70-55)27-61(67)75-53;/h13-14,23-30,39-40,69-70,73,76H,1-2,15-22H2,3-12H3,(H,77,78)(H,79,80)(H,81,82)(H,83,84);/q;+1/b47-23-,48-23-,49-24-,50-25-,51-27-,52-28-,53-24-,54-26-,55-25-,56-26-,57-30-,58-29-,59-29-,60-30-,61-27-,62-28-;.
What are the key properties of sodium 3-[12-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethenyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-7-ethenyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?
sodium 3-[12-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethenyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-7-ethenyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 1166.34 g/mol, XLogP of 11.97, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[12-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethenyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-7-ethenyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 135962850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).