2-(12-ethyl-2,7,8,13,17,18-hexamethyl-2,3,23,24-tetrahydroporphyrin-5-yl)-N-(2-methoxyethyl)-N-methylacetamide;formic acid;propanoic acid

C38H51N5O6 — CID 171648571

IUPAC2-(12-ethyl-2,7,8,13,17,18-hexamethyl-2,3,23,24-tetrahydroporphyrin-5-yl)-N-(2-methoxyethyl)-N-methylacetamide;formic acid;propanoic acid
SMILESCCC(=O)O.CCc1c(C)c2cc3[nH]c(cc4nc(c(CC(=O)N(C)CCOC)c5nc(cc1[nH]2)C(C)=C5C)CC4C)c(C)c3C.O=CO
InChIInChI=1S/C34H43N5O2.C3H6O2.CH2O2/c1-10-24-23(7)30-16-28-20(4)19(3)27(36-28)15-26-18(2)13-31(35-26)25(14-33(40)39(8)11-12-41-9)34-22(6)21(5)29(38-34)17-32(24)37-30;1-2-3(4)5;2-1-3/h15-18,36-37H,10-14H2,1-9H3;2H2,1H3,(H,4,5);1H,(H,2,3)/b26-15-,27-15-,28-16-,29-17-,30-16-,31-25-,32-17-,34-25-;;
InChIKeyMFPVROZKHCEAMM-GFEHVPAASA-N
MW673.86 g/mol
LogP6.93
Rot. Bonds7

About 2-(12-ethyl-2,7,8,13,17,18-hexamethyl-2,3,23,24-tetrahydroporphyrin-5-yl)-N-(2-methoxyethyl)-N-methylacetamide;formic acid;propanoic acid

2-(12-ethyl-2,7,8,13,17,18-hexamethyl-2,3,23,24-tetrahydroporphyrin-5-yl)-N-(2-methoxyethyl)-N-methylacetamide;formic acid;propanoic acid (PubChem CID 171648571) has the molecular formula C38H51N5O6 and a molecular weight of 673.86 g/mol. Its IUPAC name is 2-(12-ethyl-2,7,8,13,17,18-hexamethyl-2,3,23,24-tetrahydroporphyrin-5-yl)-N-(2-methoxyethyl)-N-methylacetamide;formic acid;propanoic acid.

Molecular Properties

Compound Name2-(12-ethyl-2,7,8,13,17,18-hexamethyl-2,3,23,24-tetrahydroporphyrin-5-yl)-N-(2-methoxyethyl)-N-methylacetamide;formic acid;propanoic acid
PubChem CID171648571
Molecular FormulaC38H51N5O6
Molecular Weight673.86 g/mol
Exact Mass673.38
IUPAC Name2-(12-ethyl-2,7,8,13,17,18-hexamethyl-2,3,23,24-tetrahydroporphyrin-5-yl)-N-(2-methoxyethyl)-N-methylacetamide;formic acid;propanoic acid
SMILESCCC(=O)O.CCc1c(C)c2cc3[nH]c(cc4nc(c(CC(=O)N(C)CCOC)c5nc(cc1[nH]2)C(C)=C5C)CC4C)c(C)c3C.O=CO
InChIInChI=1S/C34H43N5O2.C3H6O2.CH2O2/c1-10-24-23(7)30-16-28-20(4)19(3)27(36-28)15-26-18(2)13-31(35-26)25(14-33(40)39(8)11-12-41-9)34-22(6)21(5)29(38-34)17-32(24)37-30;1-2-3(4)5;2-1-3/h15-18,36-37H,10-14H2,1-9H3;2H2,1H3,(H,4,5);1H,(H,2,3)/b26-15-,27-15-,28-16-,29-17-,30-16-,31-25-,32-17-,34-25-;;
InChIKeyMFPVROZKHCEAMM-GFEHVPAASA-N
XLogP6.93
TPSA161.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.86
LogP ≤ 56.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(12-ethyl-2,7,8,13,17,18-hexamethyl-2,3,23,24-tetrahydroporphyrin-5-yl)-N-(2-methoxyethyl)-N-methylacetamide;formic acid;propanoic acid with MolForge

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Related Compounds

ethyl 20-[2-[butyl(methyl)amino]-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 171648588
20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid;propanoic acid
CID 171648546
(18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 171648581
methyl (17S,18S)-12-ethenyl-7-ethyl-20-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 171648589
8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;N,N-dimethylpropanamide
CID 168897576
8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;methyl propanoate
CID 168897602
ethyl N-[(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)methyl]-N-methylcarbamate;methyl propanoate
CID 168897432
sodium;(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propanoate
CID 168897623
3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 101477515
methyl 3-[(2S,3S)-8,13-diethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 174108947
methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 168897478
methyl (17S,18S)-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[methyl(3-pyridin-1-ium-1-ylpropyl)amino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 177118130

Frequently Asked Questions

What is the IUPAC name of 2-(12-ethyl-2,7,8,13,17,18-hexamethyl-2,3,23,24-tetrahydroporphyrin-5-yl)-N-(2-methoxyethyl)-N-methylacetamide;formic acid;propanoic acid?
The IUPAC name of 2-(12-ethyl-2,7,8,13,17,18-hexamethyl-2,3,23,24-tetrahydroporphyrin-5-yl)-N-(2-methoxyethyl)-N-methylacetamide;formic acid;propanoic acid (CID 171648571) is 2-(12-ethyl-2,7,8,13,17,18-hexamethyl-2,3,23,24-tetrahydroporphyrin-5-yl)-N-(2-methoxyethyl)-N-methylacetamide;formic acid;propanoic acid.
What is the SMILES notation for 2-(12-ethyl-2,7,8,13,17,18-hexamethyl-2,3,23,24-tetrahydroporphyrin-5-yl)-N-(2-methoxyethyl)-N-methylacetamide;formic acid;propanoic acid?
The canonical SMILES for 2-(12-ethyl-2,7,8,13,17,18-hexamethyl-2,3,23,24-tetrahydroporphyrin-5-yl)-N-(2-methoxyethyl)-N-methylacetamide;formic acid;propanoic acid is CCC(=O)O.CCc1c(C)c2cc3[nH]c(cc4nc(c(CC(=O)N(C)CCOC)c5nc(cc1[nH]2)C(C)=C5C)CC4C)c(C)c3C.O=CO.
What is the InChIKey of 2-(12-ethyl-2,7,8,13,17,18-hexamethyl-2,3,23,24-tetrahydroporphyrin-5-yl)-N-(2-methoxyethyl)-N-methylacetamide;formic acid;propanoic acid?
The InChIKey is MFPVROZKHCEAMM-GFEHVPAASA-N. The full InChI is InChI=1S/C34H43N5O2.C3H6O2.CH2O2/c1-10-24-23(7)30-16-28-20(4)19(3)27(36-28)15-26-18(2)13-31(35-26)25(14-33(40)39(8)11-12-41-9)34-22(6)21(5)29(38-34)17-32(24)37-30;1-2-3(4)5;2-1-3/h15-18,36-37H,10-14H2,1-9H3;2H2,1H3,(H,4,5);1H,(H,2,3)/b26-15-,27-15-,28-16-,29-17-,30-16-,31-25-,32-17-,34-25-;;.
What are the key properties of 2-(12-ethyl-2,7,8,13,17,18-hexamethyl-2,3,23,24-tetrahydroporphyrin-5-yl)-N-(2-methoxyethyl)-N-methylacetamide;formic acid;propanoic acid?
2-(12-ethyl-2,7,8,13,17,18-hexamethyl-2,3,23,24-tetrahydroporphyrin-5-yl)-N-(2-methoxyethyl)-N-methylacetamide;formic acid;propanoic acid has a molecular weight of 673.86 g/mol, XLogP of 6.93, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-ethyl-2,7,8,13,17,18-hexamethyl-2,3,23,24-tetrahydroporphyrin-5-yl)-N-(2-methoxyethyl)-N-methylacetamide;formic acid;propanoic acid is sourced from PubChem (CID 171648571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).