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

C73H96N7O4+3 — CID 90857139

IUPAC3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium
SMILESCCCCCCCCCCCOc1ccc(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(OCCC[N+](C)(C)C)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C73H96N7O4/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/q+3
InChIKeyUBLBERWDZMAMHS-UHFFFAOYSA-N
MW1135.62 g/mol
LogP11.64
Rot. Bonds30

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

3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium (PubChem CID 90857139) has the molecular formula C73H96N7O4+3 and a molecular weight of 1135.62 g/mol. Its IUPAC name is 3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium
PubChem CID90857139
Molecular FormulaC73H96N7O4+3
Molecular Weight1135.62 g/mol
Exact Mass1134.75
IUPAC Name3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium
SMILESCCCCCCCCCCCOc1ccc(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(OCCC[N+](C)(C)C)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C73H96N7O4/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/q+3
InChIKeyUBLBERWDZMAMHS-UHFFFAOYSA-N
XLogP11.64
TPSA100.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.62
LogP ≤ 511.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium with MolForge

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Related Compounds

Exeporfinium chloride
CID 135456185
5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrin
CID 135404412
2-[4-(3-Piperidinopropoxy]phenyl)-1H-indole
CID 22507782
5,15-Bis(4-methoxyphenyl)porphyrin
CID 135922930
2-[4-(10,15,20-Triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate
CID 135869413
(2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride
CID 166635825
Indole, 2,3-bis(p-(2-(diethylamino)ethoxy)phenyl)-
CID 22020
[5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato]cobalt(II)
CID 4009493
N-[3-[4-(1H-indol-2-yl)phenoxy]propyl]-4-methoxyaniline
CID 76332204
5-(4-Methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135507716
2-[4-[10,15,20-Tris[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol
CID 135897829
[5-[10,20-Diethyl-15-[4-methoxy-3-[(trimethylazaniumyl)methyl]phenyl]-21,24-dihydroporphyrin-5-yl]-2-methoxyphenyl]methyl-trimethylazanium diiodide
CID 136035343

Frequently Asked Questions

What is the IUPAC name of 3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium?
The IUPAC name of 3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium (CID 90857139) is 3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium.
What is the SMILES notation for 3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium?
The canonical SMILES for 3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium 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(OCCC[N+](C)(C)C)cc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium?
The InChIKey is UBLBERWDZMAMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H96N7O4/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/q+3.
What are the key properties of 3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium?
3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium has a molecular weight of 1135.62 g/mol, XLogP of 11.64, 30 rotatable bonds, 4 hydrogen bond donors, and 4 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)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium is sourced from PubChem (CID 90857139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).