trimethyl-[3-[4-[10-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-15,20-bis(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride

C78H104Cl2N6O4 — CID 162194535

About trimethyl-[3-[4-[10-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-15,20-bis(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride

trimethyl-[3-[4-[10-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-15,20-bis(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride (PubChem CID 162194535) has the molecular formula C78H104Cl2N6O4 and a molecular weight of 1260.63 g/mol. Its IUPAC name is trimethyl-[3-[4-[10-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-15,20-bis(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride.

Molecular Properties

• Compound Name: trimethyl-[3-[4-[10-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-15,20-bis(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride
• PubChem CID: 162194535
• Molecular Formula: C78H104Cl2N6O4
• Molecular Weight: 1260.63 g/mol
• Exact Mass: 1258.75
• IUPAC Name: trimethyl-[3-[4-[10-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-15,20-bis(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride
• SMILES: CCCCCCCCCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCC[N+](C)(C)C)cc3)c3ccc([nH]3)C(c3ccc(OCCC[N+](C)(C)C)cc3)=c3ccc([nH]3)=C(c3ccc(OCCCCCCCCCCC)cc3)c3ccc2[nH]3)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C78H104N6O4.2ClH/c1-9-11-13-15-17-19-21-23-25-55-85-63-37-29-59(30-38-63)75-67-45-46-68(79-67)76(60-31-39-64(40-32-60)86-56-26-24-22-20-18-16-14-12-10-2)70-48-50-72(81-70)78(62-35-43-66(44-36-62)88-58-28-54-84(6,7)8)74-52-51-73(82-74)77(71-49-47-69(75)80-71)61-33-41-65(42-34-61)87-57-27-53-83(3,4)5;;/h29-52,79-82H,9-28,53-58H2,1-8H3;2*1H/q+2;;/p-2
• InChIKey: NTEPLQDOWBWUFA-UHFFFAOYSA-L
• XLogP: 9.08
• TPSA: 100.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 36
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1260.63
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[4-[10-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-15,20-bis(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride?

The IUPAC name of trimethyl-[3-[4-[10-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-15,20-bis(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride (CID 162194535) is trimethyl-[3-[4-[10-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-15,20-bis(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride.

What is the SMILES notation for trimethyl-[3-[4-[10-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-15,20-bis(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride?

The canonical SMILES for trimethyl-[3-[4-[10-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-15,20-bis(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride is CCCCCCCCCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCC[N+](C)(C)C)cc3)c3ccc([nH]3)C(c3ccc(OCCC[N+](C)(C)C)cc3)=c3ccc([nH]3)=C(c3ccc(OCCCCCCCCCCC)cc3)c3ccc2[nH]3)cc1.[Cl-].[Cl-].

What is the InChIKey of trimethyl-[3-[4-[10-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-15,20-bis(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride?

The InChIKey is NTEPLQDOWBWUFA-UHFFFAOYSA-L. The full InChI is InChI=1S/C78H104N6O4.2ClH/c1-9-11-13-15-17-19-21-23-25-55-85-63-37-29-59(30-38-63)75-67-45-46-68(79-67)76(60-31-39-64(40-32-60)86-56-26-24-22-20-18-16-14-12-10-2)70-48-50-72(81-70)78(62-35-43-66(44-36-62)88-58-28-54-84(6,7)8)74-52-51-73(82-74)77(71-49-47-69(75)80-71)61-33-41-65(42-34-61)87-57-27-53-83(3,4)5;;/h29-52,79-82H,9-28,53-58H2,1-8H3;2*1H/q+2;;/p-2.

What are the key properties of trimethyl-[3-[4-[10-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-15,20-bis(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride?

trimethyl-[3-[4-[10-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-15,20-bis(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride has a molecular weight of 1260.63 g/mol, XLogP of 9.08, 36 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[3-[4-[10-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-15,20-bis(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride is sourced from PubChem (CID 162194535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).