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

C32H34N4O4 — CID 56842004

IUPAC18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid
SMILESCCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC)c5C)c(C)c4C(=O)O)C(CCC(=O)O)=C3C
InChIInChI=1S/C32H34N4O4/c1-7-19-15(3)22-11-24-17(5)21(9-10-30(37)38)28(35-24)14-29-31(32(39)40)18(6)25(36-29)12-23-16(4)20(8-2)27(34-23)13-26(19)33-22/h11-14,34,36H,7-10H2,1-6H3,(H,37,38)(H,39,40)/b22-11-,23-12-,24-11-,25-12-,26-13-,27-13-,28-14-,29-14-
InChIKeyYFKMVGBGADHZTM-FEAKTMENSA-N
MW538.65 g/mol
LogP7.33
Rot. Bonds6

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

18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid (PubChem CID 56842004) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid.

Molecular Properties

Compound Name18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid
PubChem CID56842004
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Name18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid
SMILESCCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC)c5C)c(C)c4C(=O)O)C(CCC(=O)O)=C3C
InChIInChI=1S/C32H34N4O4/c1-7-19-15(3)22-11-24-17(5)21(9-10-30(37)38)28(35-24)14-29-31(32(39)40)18(6)25(36-29)12-23-16(4)20(8-2)27(34-23)13-26(19)33-22/h11-14,34,36H,7-10H2,1-6H3,(H,37,38)(H,39,40)/b22-11-,23-12-,24-11-,25-12-,26-13-,27-13-,28-14-,29-14-
InChIKeyYFKMVGBGADHZTM-FEAKTMENSA-N
XLogP7.33
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid
CID 71695831
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;chromium(3+);trichloride
CID 173095258
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 137327305
ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 11422811
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 173127743
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
3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 11389186
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,21-pentamethyl-22H-porphyrin-2-yl]propanoic acid
CID 175667496
tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(manganese(3+))
CID 173357328
3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate;manganese(2+)
CID 10054601
methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 11801640
3-[18-(2-carboxyethyl)-13-ethenyl-8-ethyl-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
CID 163674518

Frequently Asked Questions

What is the IUPAC name of 18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid?
The IUPAC name of 18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid (CID 56842004) is 18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid.
What is the SMILES notation for 18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid?
The canonical SMILES for 18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid is CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC)c5C)c(C)c4C(=O)O)C(CCC(=O)O)=C3C.
What is the InChIKey of 18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid?
The InChIKey is YFKMVGBGADHZTM-FEAKTMENSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-7-19-15(3)22-11-24-17(5)21(9-10-30(37)38)28(35-24)14-29-31(32(39)40)18(6)25(36-29)12-23-16(4)20(8-2)27(34-23)13-26(19)33-22/h11-14,34,36H,7-10H2,1-6H3,(H,37,38)(H,39,40)/b22-11-,23-12-,24-11-,25-12-,26-13-,27-13-,28-14-,29-14-.
What are the key properties of 18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid?
18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid has a molecular weight of 538.65 g/mol, XLogP of 7.33, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid is sourced from PubChem (CID 56842004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).