18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid

C34H34N4O6 — CID 5480978

IUPAC18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)C(CCC(=O)O)=C3C
InChIInChI=1S/C34H34N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,35-36H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-,33-22-
InChIKeyJILSSPXCELIOIC-XORBMCRRSA-N
MW594.67 g/mol
LogP6.57
Rot. Bonds8

About 18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid

18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid (PubChem CID 5480978) has the molecular formula C34H34N4O6 and a molecular weight of 594.67 g/mol. Its IUPAC name is 18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid.

Molecular Properties

Compound Name18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid
PubChem CID5480978
Molecular FormulaC34H34N4O6
Molecular Weight594.67 g/mol
Exact Mass594.25
IUPAC Name18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)C(CCC(=O)O)=C3C
InChIInChI=1S/C34H34N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,35-36H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-,33-22-
InChIKeyJILSSPXCELIOIC-XORBMCRRSA-N
XLogP6.57
TPSA169.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 56.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid?
The IUPAC name of 18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid (CID 5480978) is 18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid.
What is the SMILES notation for 18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid?
The canonical SMILES for 18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid is C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)C(CCC(=O)O)=C3C.
What is the InChIKey of 18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid?
The InChIKey is JILSSPXCELIOIC-XORBMCRRSA-N. The full InChI is InChI=1S/C34H34N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,35-36H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-,33-22-.
What are the key properties of 18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid?
18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid has a molecular weight of 594.67 g/mol, XLogP of 6.57, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid is sourced from PubChem (CID 5480978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).