3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide

C73H94I3N7O4 — CID 135469270

IUPAC3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide
SMILESCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4nc(c(-c5ccc(OCCC[N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-]
InChIInChI=1S/C73H94N7O4.3HI/c1-11-12-13-14-15-16-17-18-19-50-81-58-31-23-54(24-32-58)70-62-39-41-64(74-62)71(55-25-33-59(34-26-55)82-51-20-47-78(2,3)4)66-43-45-68(76-66)73(57-29-37-61(38-30-57)84-53-22-49-80(8,9)10)69-46-44-67(77-69)72(65-42-40-63(70)75-65)56-27-35-60(36-28-56)83-52-21-48-79(5,6)7;;;/h23-46,74,77H,11-22,47-53H2,1-10H3;3*1H/q+3;;;/p-3/b70-62-,70-63-,71-64-,71-66-,72-65-,72-67-,73-68-,73-69-;;;
InChIKeyJGNSNUYJFWBASC-JZOSXGCASA-K
MW1514.31 g/mol
LogP7.67
Rot. Bonds30

About 3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide

3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide (PubChem CID 135469270) has the molecular formula C73H94I3N7O4 and a molecular weight of 1514.31 g/mol. Its IUPAC name is 3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide.

Molecular Properties

Compound Name3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide
PubChem CID135469270
Molecular FormulaC73H94I3N7O4
Molecular Weight1514.31 g/mol
Exact Mass1513.45
IUPAC Name3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide
SMILESCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4nc(c(-c5ccc(OCCC[N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-]
InChIInChI=1S/C73H94N7O4.3HI/c1-11-12-13-14-15-16-17-18-19-50-81-58-31-23-54(24-32-58)70-62-39-41-64(74-62)71(55-25-33-59(34-26-55)82-51-20-47-78(2,3)4)66-43-45-68(76-66)73(57-29-37-61(38-30-57)84-53-22-49-80(8,9)10)69-46-44-67(77-69)72(65-42-40-63(70)75-65)56-27-35-60(36-28-56)83-52-21-48-79(5,6)7;;;/h23-46,74,77H,11-22,47-53H2,1-10H3;3*1H/q+3;;;/p-3/b70-62-,70-63-,71-64-,71-66-,72-65-,72-67-,73-68-,73-69-;;;
InChIKeyJGNSNUYJFWBASC-JZOSXGCASA-K
XLogP7.67
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001514.31
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide with MolForge

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Related Compounds

trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium
CID 136707614
copper trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 10011498
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 136754426
3-[4-[15-(4-dodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dichloride
CID 135535833
2-[4-[10-(4-decoxyphenyl)-15,20-bis[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-trimethylazanium;2-[4-[10-(4-decoxyphenyl)-15,20-bis[4-[2-(trimethylazaniumyl)ethoxy]phenyl]porphyrin-21,23-diid-5-yl]phenoxy]ethyl-trimethylazanium;dichloromethane;2,2,2-trifluoroacetaldehyde;zinc;hexaiodide
CID 158325875
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136916252
5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin
CID 137187412
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 135456186
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride
CID 135456185

Frequently Asked Questions

What is the IUPAC name of 3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide?
The IUPAC name of 3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide (CID 135469270) is 3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide.
What is the SMILES notation for 3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide?
The canonical SMILES for 3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide is CCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4nc(c(-c5ccc(OCCC[N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-].
What is the InChIKey of 3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide?
The InChIKey is JGNSNUYJFWBASC-JZOSXGCASA-K. The full InChI is InChI=1S/C73H94N7O4.3HI/c1-11-12-13-14-15-16-17-18-19-50-81-58-31-23-54(24-32-58)70-62-39-41-64(74-62)71(55-25-33-59(34-26-55)82-51-20-47-78(2,3)4)66-43-45-68(76-66)73(57-29-37-61(38-30-57)84-53-22-49-80(8,9)10)69-46-44-67(77-69)72(65-42-40-63(70)75-65)56-27-35-60(36-28-56)83-52-21-48-79(5,6)7;;;/h23-46,74,77H,11-22,47-53H2,1-10H3;3*1H/q+3;;;/p-3/b70-62-,70-63-,71-64-,71-66-,72-65-,72-67-,73-68-,73-69-;;;.
What are the key properties of 3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide?
3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide has a molecular weight of 1514.31 g/mol, XLogP of 7.67, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide is sourced from PubChem (CID 135469270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).