18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid

C32H36N4O4 — CID 54426326

IUPAC18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid
SMILESCCc1c2[nH]c(c1C)C=c1[nH]c(c(CCC(=O)O)c1C)=Cc1[nH]c(c(C)c1C(=O)O)C=c1[nH]c(c(C)c1CC)=C2
InChIInChI=1S/C32H36N4O4/c1-7-19-15(3)22-11-23-17(5)21(9-10-30(37)38)28(35-23)14-29-31(32(39)40)18(6)25(36-29)13-27-20(8-2)16(4)24(34-27)12-26(19)33-22/h11-14,33-36H,7-10H2,1-6H3,(H,37,38)(H,39,40)
InChIKeyQFUROPGKWRTSBV-UHFFFAOYSA-N
MW540.66 g/mol
LogP2.70
Rot. Bonds6

About 18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid

18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid (PubChem CID 54426326) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is 18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid.

Molecular Properties

Compound Name18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid
PubChem CID54426326
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Name18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid
SMILESCCc1c2[nH]c(c1C)C=c1[nH]c(c(CCC(=O)O)c1C)=Cc1[nH]c(c(C)c1C(=O)O)C=c1[nH]c(c(C)c1CC)=C2
InChIInChI=1S/C32H36N4O4/c1-7-19-15(3)22-11-23-17(5)21(9-10-30(37)38)28(35-23)14-29-31(32(39)40)18(6)25(36-29)13-27-20(8-2)16(4)24(34-27)12-26(19)33-22/h11-14,33-36H,7-10H2,1-6H3,(H,37,38)(H,39,40)
InChIKeyQFUROPGKWRTSBV-UHFFFAOYSA-N
XLogP2.70
TPSA137.76 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 52.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Analyze 18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid with MolForge

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Related Compounds

2,7-diethyl-3,8,12,18-tetramethyl-13,17-dipropyl-21,22,23,24-tetrahydroporphyrin
CID 54269707
3-[10-[(2S)-2-amino-3-hydroxypropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54158134
3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54433207
3-[(1Z,3'S,4Z,7S,10Z,14Z)-18-(2-carboxyethyl)-12-ethyl-3,3',8,13,17-pentamethylspiro[21,22,23,24-tetrahydro-6H-porphyrin-7,2'-thiirane]-2-yl]propanoic acid
CID 164890242
3-[(1Z,3'R,4Z,7S,10Z,14Z)-18-(2-carboxyethyl)-12-ethyl-3,3',8,13,17-pentamethylspiro[21,22,23,24-tetrahydro-6H-porphyrin-7,2'-oxirane]-2-yl]propanoic acid
CID 138105819
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,22-pentamethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54361438
3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 56990113
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54171118
3-[(1Z,4Z,10Z,14Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 6914019
3-[12,17-bis(2-hydroperoxyprop-2-enyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 90839149
3-[20-(2-carboxyethyl)-4,7,12,25-tetraethyl-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2(32),3,5,7,9(31),10,12,14,16,18,20,22,24-tetradecaen-17-yl]propanoic acid
CID 59435260
methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoate
CID 91313904

Frequently Asked Questions

What is the IUPAC name of 18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid?
The IUPAC name of 18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid (CID 54426326) is 18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid.
What is the SMILES notation for 18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid?
The canonical SMILES for 18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid is CCc1c2[nH]c(c1C)C=c1[nH]c(c(CCC(=O)O)c1C)=Cc1[nH]c(c(C)c1C(=O)O)C=c1[nH]c(c(C)c1CC)=C2.
What is the InChIKey of 18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid?
The InChIKey is QFUROPGKWRTSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-7-19-15(3)22-11-23-17(5)21(9-10-30(37)38)28(35-23)14-29-31(32(39)40)18(6)25(36-29)13-27-20(8-2)16(4)24(34-27)12-26(19)33-22/h11-14,33-36H,7-10H2,1-6H3,(H,37,38)(H,39,40).
What are the key properties of 18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid?
18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid has a molecular weight of 540.66 g/mol, XLogP of 2.70, 6 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid is sourced from PubChem (CID 54426326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).