trimethyl-[2-[[7,7,17,17-tetramethyl-12-[2-(trimethylazaniumyl)ethylcarbamoyl]-8,18,21,23-tetrahydroporphyrin-2-carbonyl]amino]ethyl]azanium

C36H52N8O2+2 — CID 102474968

About trimethyl-[2-[[7,7,17,17-tetramethyl-12-[2-(trimethylazaniumyl)ethylcarbamoyl]-8,18,21,23-tetrahydroporphyrin-2-carbonyl]amino]ethyl]azanium

trimethyl-[2-[[7,7,17,17-tetramethyl-12-[2-(trimethylazaniumyl)ethylcarbamoyl]-8,18,21,23-tetrahydroporphyrin-2-carbonyl]amino]ethyl]azanium (PubChem CID 102474968) has the molecular formula C36H52N8O2+2 and a molecular weight of 628.87 g/mol. Its IUPAC name is trimethyl-[2-[[7,7,17,17-tetramethyl-12-[2-(trimethylazaniumyl)ethylcarbamoyl]-8,18,21,23-tetrahydroporphyrin-2-carbonyl]amino]ethyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[2-[[7,7,17,17-tetramethyl-12-[2-(trimethylazaniumyl)ethylcarbamoyl]-8,18,21,23-tetrahydroporphyrin-2-carbonyl]amino]ethyl]azanium
• PubChem CID: 102474968
• Molecular Formula: C36H52N8O2+2
• Molecular Weight: 628.87 g/mol
• Exact Mass: 628.42
• IUPAC Name: trimethyl-[2-[[7,7,17,17-tetramethyl-12-[2-(trimethylazaniumyl)ethylcarbamoyl]-8,18,21,23-tetrahydroporphyrin-2-carbonyl]amino]ethyl]azanium
• SMILES: CC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C(=O)NCC[N+](C)(C)C)CC4(C)C)cc3C(=O)NCC[N+](C)(C)C
• InChI: InChI=1S/C36H50N8O2/c1-35(2)21-25-17-29-28(34(46)38-12-14-44(8,9)10)16-24(40-29)20-32-36(3,4)22-26(42-32)18-30-27(15-23(39-30)19-31(35)41-25)33(45)37-11-13-43(5,6)7/h15-20H,11-14,21-22H2,1-10H3,(H2-2,37,38,39,40,41,42,45,46)/p+2
• InChIKey: KEFNHTYSOLJZCL-UHFFFAOYSA-P
• XLogP: 4.23
• TPSA: 115.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.87
LogP ≤ 5	4.23
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 trimethyl-[2-[[7,7,17,17-tetramethyl-12-[2-(trimethylazaniumyl)ethylcarbamoyl]-8,18,21,23-tetrahydroporphyrin-2-carbonyl]amino]ethyl]azanium?

The IUPAC name of trimethyl-[2-[[7,7,17,17-tetramethyl-12-[2-(trimethylazaniumyl)ethylcarbamoyl]-8,18,21,23-tetrahydroporphyrin-2-carbonyl]amino]ethyl]azanium (CID 102474968) is trimethyl-[2-[[7,7,17,17-tetramethyl-12-[2-(trimethylazaniumyl)ethylcarbamoyl]-8,18,21,23-tetrahydroporphyrin-2-carbonyl]amino]ethyl]azanium.

What is the SMILES notation for trimethyl-[2-[[7,7,17,17-tetramethyl-12-[2-(trimethylazaniumyl)ethylcarbamoyl]-8,18,21,23-tetrahydroporphyrin-2-carbonyl]amino]ethyl]azanium?

The canonical SMILES for trimethyl-[2-[[7,7,17,17-tetramethyl-12-[2-(trimethylazaniumyl)ethylcarbamoyl]-8,18,21,23-tetrahydroporphyrin-2-carbonyl]amino]ethyl]azanium is CC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C(=O)NCC[N+](C)(C)C)CC4(C)C)cc3C(=O)NCC[N+](C)(C)C.

What is the InChIKey of trimethyl-[2-[[7,7,17,17-tetramethyl-12-[2-(trimethylazaniumyl)ethylcarbamoyl]-8,18,21,23-tetrahydroporphyrin-2-carbonyl]amino]ethyl]azanium?

The InChIKey is KEFNHTYSOLJZCL-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H50N8O2/c1-35(2)21-25-17-29-28(34(46)38-12-14-44(8,9)10)16-24(40-29)20-32-36(3,4)22-26(42-32)18-30-27(15-23(39-30)19-31(35)41-25)33(45)37-11-13-43(5,6)7/h15-20H,11-14,21-22H2,1-10H3,(H2-2,37,38,39,40,41,42,45,46)/p+2.

What are the key properties of trimethyl-[2-[[7,7,17,17-tetramethyl-12-[2-(trimethylazaniumyl)ethylcarbamoyl]-8,18,21,23-tetrahydroporphyrin-2-carbonyl]amino]ethyl]azanium?

trimethyl-[2-[[7,7,17,17-tetramethyl-12-[2-(trimethylazaniumyl)ethylcarbamoyl]-8,18,21,23-tetrahydroporphyrin-2-carbonyl]amino]ethyl]azanium has a molecular weight of 628.87 g/mol, XLogP of 4.23, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[[7,7,17,17-tetramethyl-12-[2-(trimethylazaniumyl)ethylcarbamoyl]-8,18,21,23-tetrahydroporphyrin-2-carbonyl]amino]ethyl]azanium is sourced from PubChem (CID 102474968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).