[8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium

C38H50N6O4+2 — CID 10462617

About [8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium

[8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium (PubChem CID 10462617) has the molecular formula C38H50N6O4+2 and a molecular weight of 654.86 g/mol. Its IUPAC name is [8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium
• PubChem CID: 10462617
• Molecular Formula: C38H50N6O4+2
• Molecular Weight: 654.86 g/mol
• Exact Mass: 654.39
• IUPAC Name: [8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium
• SMILES: CC1=C(C[N+](C)(C)C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(C[N+](C)(C)C)=C3C
• InChI: InChI=1S/C38H48N6O4/c1-21-25(11-13-37(45)46)33-18-34-26(12-14-38(47)48)22(2)31(40-34)16-35-28(20-44(8,9)10)24(4)32(42-35)17-36-27(19-43(5,6)7)23(3)30(41-36)15-29(21)39-33/h15-18H,11-14,19-20H2,1-10H3,(H2-2,39,40,41,42,45,46,47,48)/p+2/b29-15-,30-15-,31-16-,32-17-,33-18-,34-18-,35-16-,36-17-
• InChIKey: KRKZYFJKBDWVIX-MCQYKOTRSA-P
• XLogP: 6.24
• TPSA: 131.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.86
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium?

The IUPAC name of [8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium (CID 10462617) is [8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium.

What is the SMILES notation for [8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium?

The canonical SMILES for [8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium is CC1=C(C[N+](C)(C)C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(C[N+](C)(C)C)=C3C.

What is the InChIKey of [8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium?

The InChIKey is KRKZYFJKBDWVIX-MCQYKOTRSA-P. The full InChI is InChI=1S/C38H48N6O4/c1-21-25(11-13-37(45)46)33-18-34-26(12-14-38(47)48)22(2)31(40-34)16-35-28(20-44(8,9)10)24(4)32(42-35)17-36-27(19-43(5,6)7)23(3)30(41-36)15-29(21)39-33/h15-18H,11-14,19-20H2,1-10H3,(H2-2,39,40,41,42,45,46,47,48)/p+2/b29-15-,30-15-,31-16-,32-17-,33-18-,34-18-,35-16-,36-17-.

What are the key properties of [8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium?

[8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium has a molecular weight of 654.86 g/mol, XLogP of 6.24, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium is sourced from PubChem (CID 10462617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).