3-(8,13-diethyl-3,7,12,17,20-pentamethyl-22,23-dihydroporphyrin-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]-N-methylpropanamide

C37H47N5O3 — CID 177118119

About 3-(8,13-diethyl-3,7,12,17,20-pentamethyl-22,23-dihydroporphyrin-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]-N-methylpropanamide

3-(8,13-diethyl-3,7,12,17,20-pentamethyl-22,23-dihydroporphyrin-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]-N-methylpropanamide (PubChem CID 177118119) has the molecular formula C37H47N5O3 and a molecular weight of 609.82 g/mol. Its IUPAC name is 3-(8,13-diethyl-3,7,12,17,20-pentamethyl-22,23-dihydroporphyrin-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-(8,13-diethyl-3,7,12,17,20-pentamethyl-22,23-dihydroporphyrin-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]-N-methylpropanamide
• PubChem CID: 177118119
• Molecular Formula: C37H47N5O3
• Molecular Weight: 609.82 g/mol
• Exact Mass: 609.37
• IUPAC Name: 3-(8,13-diethyl-3,7,12,17,20-pentamethyl-22,23-dihydroporphyrin-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]-N-methylpropanamide
• SMILES: CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)N(C)CCOCCO)=C4C)c(C)c3CC
• InChI: InChI=1S/C37H47N5O3/c1-9-26-23(5)32-20-35-27(10-2)22(4)31(39-35)19-33-24(6)28(11-12-36(44)42(8)13-15-45-16-14-43)37(41-33)25(7)30-17-21(3)29(38-30)18-34(26)40-32/h17-20,39-40,43H,9-16H2,1-8H3/b29-18-,30-25-,31-19-,32-20-,33-19-,34-18-,35-20-,37-25-
• InChIKey: QSMRVCKNWBJWTM-JQKIIHRTSA-N
• XLogP: 7.10
• TPSA: 107.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.82
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(8,13-diethyl-3,7,12,17,20-pentamethyl-22,23-dihydroporphyrin-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]-N-methylpropanamide?

The IUPAC name of 3-(8,13-diethyl-3,7,12,17,20-pentamethyl-22,23-dihydroporphyrin-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]-N-methylpropanamide (CID 177118119) is 3-(8,13-diethyl-3,7,12,17,20-pentamethyl-22,23-dihydroporphyrin-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]-N-methylpropanamide.

What is the SMILES notation for 3-(8,13-diethyl-3,7,12,17,20-pentamethyl-22,23-dihydroporphyrin-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]-N-methylpropanamide?

The canonical SMILES for 3-(8,13-diethyl-3,7,12,17,20-pentamethyl-22,23-dihydroporphyrin-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]-N-methylpropanamide is CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)N(C)CCOCCO)=C4C)c(C)c3CC.

What is the InChIKey of 3-(8,13-diethyl-3,7,12,17,20-pentamethyl-22,23-dihydroporphyrin-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]-N-methylpropanamide?

The InChIKey is QSMRVCKNWBJWTM-JQKIIHRTSA-N. The full InChI is InChI=1S/C37H47N5O3/c1-9-26-23(5)32-20-35-27(10-2)22(4)31(39-35)19-33-24(6)28(11-12-36(44)42(8)13-15-45-16-14-43)37(41-33)25(7)30-17-21(3)29(38-30)18-34(26)40-32/h17-20,39-40,43H,9-16H2,1-8H3/b29-18-,30-25-,31-19-,32-20-,33-19-,34-18-,35-20-,37-25-.

What are the key properties of 3-(8,13-diethyl-3,7,12,17,20-pentamethyl-22,23-dihydroporphyrin-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]-N-methylpropanamide?

3-(8,13-diethyl-3,7,12,17,20-pentamethyl-22,23-dihydroporphyrin-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]-N-methylpropanamide has a molecular weight of 609.82 g/mol, XLogP of 7.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(8,13-diethyl-3,7,12,17,20-pentamethyl-22,23-dihydroporphyrin-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]-N-methylpropanamide is sourced from PubChem (CID 177118119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).