3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15-tetramethyl-5,10,17,20-tetrakis(4-sulfophenyl)-21,22-dihydroporphyrin-2-yl]propanoic acid

C58H54N4O16S4 — CID 10285334

IUPAC3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15-tetramethyl-5,10,17,20-tetrakis(4-sulfophenyl)-21,22-dihydroporphyrin-2-yl]propanoic acid
SMILESCCC1=C(C)c2nc1c(C)c1nc(c(-c3ccc(S(=O)(=O)O)cc3)c3[nH]c(c(C)c3CCC(=O)O)c(-c3ccc(S(=O)(=O)O)cc3)c3[nH]c(c(CC)c3C)c2-c2ccc(S(=O)(=O)O)cc2)C(CCC(=O)O)=C1c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C58H54N4O16S4/c1-7-41-29(3)53-49(35-13-21-39(22-14-35)81(73,74)75)56-42(8-2)30(4)52(60-56)48(34-11-19-38(20-12-34)80(70,71)72)54-31(5)43(25-27-45(63)64)57(61-54)50(36-15-23-40(24-16-36)82(76,77)78)58-44(26-28-46(65)66)47(55(62-58)32(6)51(41)59-53)33-9-17-37(18-10-33)79(67,68)69/h9-24,60-61H,7-8,25-28H2,1-6H3,(H,63,64)(H,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/b51-32-,52-48-,53-49-,54-48-,55-32-,56-49-,57-50-,58-50-
InChIKeyGVDGUULYAWEYBO-HCXSSGKPSA-N
MW1191.35 g/mol
LogP10.97
Rot. Bonds16

About 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15-tetramethyl-5,10,17,20-tetrakis(4-sulfophenyl)-21,22-dihydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15-tetramethyl-5,10,17,20-tetrakis(4-sulfophenyl)-21,22-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 10285334) has the molecular formula C58H54N4O16S4 and a molecular weight of 1191.35 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15-tetramethyl-5,10,17,20-tetrakis(4-sulfophenyl)-21,22-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15-tetramethyl-5,10,17,20-tetrakis(4-sulfophenyl)-21,22-dihydroporphyrin-2-yl]propanoic acid
PubChem CID10285334
Molecular FormulaC58H54N4O16S4
Molecular Weight1191.35 g/mol
Exact Mass1190.24
IUPAC Name3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15-tetramethyl-5,10,17,20-tetrakis(4-sulfophenyl)-21,22-dihydroporphyrin-2-yl]propanoic acid
SMILESCCC1=C(C)c2nc1c(C)c1nc(c(-c3ccc(S(=O)(=O)O)cc3)c3[nH]c(c(C)c3CCC(=O)O)c(-c3ccc(S(=O)(=O)O)cc3)c3[nH]c(c(CC)c3C)c2-c2ccc(S(=O)(=O)O)cc2)C(CCC(=O)O)=C1c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C58H54N4O16S4/c1-7-41-29(3)53-49(35-13-21-39(22-14-35)81(73,74)75)56-42(8-2)30(4)52(60-56)48(34-11-19-38(20-12-34)80(70,71)72)54-31(5)43(25-27-45(63)64)57(61-54)50(36-15-23-40(24-16-36)82(76,77)78)58-44(26-28-46(65)66)47(55(62-58)32(6)51(41)59-53)33-9-17-37(18-10-33)79(67,68)69/h9-24,60-61H,7-8,25-28H2,1-6H3,(H,63,64)(H,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/b51-32-,52-48-,53-49-,54-48-,55-32-,56-49-,57-50-,58-50-
InChIKeyGVDGUULYAWEYBO-HCXSSGKPSA-N
XLogP10.97
TPSA349.44 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001191.35
LogP ≤ 510.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15-tetramethyl-5,10,17,20-tetrakis(4-sulfophenyl)-21,22-dihydroporphyrin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15-tetramethyl-5,10,17,20-tetrakis(4-sulfophenyl)-21,22-dihydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15-tetramethyl-5,10,17,20-tetrakis(4-sulfophenyl)-21,22-dihydroporphyrin-2-yl]propanoic acid (CID 10285334) is 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15-tetramethyl-5,10,17,20-tetrakis(4-sulfophenyl)-21,22-dihydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15-tetramethyl-5,10,17,20-tetrakis(4-sulfophenyl)-21,22-dihydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15-tetramethyl-5,10,17,20-tetrakis(4-sulfophenyl)-21,22-dihydroporphyrin-2-yl]propanoic acid is CCC1=C(C)c2nc1c(C)c1nc(c(-c3ccc(S(=O)(=O)O)cc3)c3[nH]c(c(C)c3CCC(=O)O)c(-c3ccc(S(=O)(=O)O)cc3)c3[nH]c(c(CC)c3C)c2-c2ccc(S(=O)(=O)O)cc2)C(CCC(=O)O)=C1c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15-tetramethyl-5,10,17,20-tetrakis(4-sulfophenyl)-21,22-dihydroporphyrin-2-yl]propanoic acid?
The InChIKey is GVDGUULYAWEYBO-HCXSSGKPSA-N. The full InChI is InChI=1S/C58H54N4O16S4/c1-7-41-29(3)53-49(35-13-21-39(22-14-35)81(73,74)75)56-42(8-2)30(4)52(60-56)48(34-11-19-38(20-12-34)80(70,71)72)54-31(5)43(25-27-45(63)64)57(61-54)50(36-15-23-40(24-16-36)82(76,77)78)58-44(26-28-46(65)66)47(55(62-58)32(6)51(41)59-53)33-9-17-37(18-10-33)79(67,68)69/h9-24,60-61H,7-8,25-28H2,1-6H3,(H,63,64)(H,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/b51-32-,52-48-,53-49-,54-48-,55-32-,56-49-,57-50-,58-50-.
What are the key properties of 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15-tetramethyl-5,10,17,20-tetrakis(4-sulfophenyl)-21,22-dihydroporphyrin-2-yl]propanoic acid?
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15-tetramethyl-5,10,17,20-tetrakis(4-sulfophenyl)-21,22-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 1191.35 g/mol, XLogP of 10.97, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15-tetramethyl-5,10,17,20-tetrakis(4-sulfophenyl)-21,22-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 10285334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).