decyl-[3-[4-[15-[4-[3-[3-(dimethylamino)propyl-dimethylazaniumyl]propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-dimethylazanium

C57H79N7O2+2 — CID 90813493

IUPACdecyl-[3-[4-[15-[4-[3-[3-(dimethylamino)propyl-dimethylazaniumyl]propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-dimethylazanium
SMILESCCCCCCCCCC[N+](C)(C)CCCOc1ccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3ccc(OCCC[N+](C)(C)CCCN(C)C)cc3)=c3ccc([nH]3)=Cc3ccc2[nH]3)cc1
InChIInChI=1S/C57H79N7O2/c1-8-9-10-11-12-13-14-15-36-63(4,5)38-17-40-65-50-27-19-44(20-28-50)56-52-31-23-46(58-52)42-48-25-33-54(60-48)57(55-34-26-49(61-55)43-47-24-32-53(56)59-47)45-21-29-51(30-22-45)66-41-18-39-64(6,7)37-16-35-62(2)3/h19-34,42-43,58-61H,8-18,35-41H2,1-7H3/q+2
InChIKeyYACVSAZRGYIFEK-UHFFFAOYSA-N
MW894.31 g/mol
LogP8.25
Rot. Bonds25

About decyl-[3-[4-[15-[4-[3-[3-(dimethylamino)propyl-dimethylazaniumyl]propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-dimethylazanium

decyl-[3-[4-[15-[4-[3-[3-(dimethylamino)propyl-dimethylazaniumyl]propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-dimethylazanium (PubChem CID 90813493) has the molecular formula C57H79N7O2+2 and a molecular weight of 894.31 g/mol. Its IUPAC name is decyl-[3-[4-[15-[4-[3-[3-(dimethylamino)propyl-dimethylazaniumyl]propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-dimethylazanium.

Molecular Properties

Compound Namedecyl-[3-[4-[15-[4-[3-[3-(dimethylamino)propyl-dimethylazaniumyl]propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-dimethylazanium
PubChem CID90813493
Molecular FormulaC57H79N7O2+2
Molecular Weight894.31 g/mol
Exact Mass893.63
IUPAC Namedecyl-[3-[4-[15-[4-[3-[3-(dimethylamino)propyl-dimethylazaniumyl]propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-dimethylazanium
SMILESCCCCCCCCCC[N+](C)(C)CCCOc1ccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3ccc(OCCC[N+](C)(C)CCCN(C)C)cc3)=c3ccc([nH]3)=Cc3ccc2[nH]3)cc1
InChIInChI=1S/C57H79N7O2/c1-8-9-10-11-12-13-14-15-36-63(4,5)38-17-40-65-50-27-19-44(20-28-50)56-52-31-23-46(58-52)42-48-25-33-54(60-48)57(55-34-26-49(61-55)43-47-24-32-53(56)59-47)45-21-29-51(30-22-45)66-41-18-39-64(6,7)37-16-35-62(2)3/h19-34,42-43,58-61H,8-18,35-41H2,1-7H3/q+2
InChIKeyYACVSAZRGYIFEK-UHFFFAOYSA-N
XLogP8.25
TPSA84.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.31
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze decyl-[3-[4-[15-[4-[3-[3-(dimethylamino)propyl-dimethylazaniumyl]propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-dimethylazanium with MolForge

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Related Compounds

Exeporfinium chloride
CID 135456185
5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrin
CID 135404412
15-(3-Phenoxypropyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
CID 15149400
15-[3-(4-Fluorophenoxy)propyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
CID 15149401
15-(4-Phenoxybutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
CID 15149402
2-[4-(3-Piperidinopropoxy]phenyl)-1H-indole
CID 22507782
2-(3-Phenoxy-propyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 22980542
5,15-Bis(4-methoxyphenyl)porphyrin
CID 135922930
5-(4-Methoxyphenyl)-15-phenylporphyrin
CID 135404821
(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
Bimetopyrol
CID 198088

Frequently Asked Questions

What is the IUPAC name of decyl-[3-[4-[15-[4-[3-[3-(dimethylamino)propyl-dimethylazaniumyl]propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-dimethylazanium?
The IUPAC name of decyl-[3-[4-[15-[4-[3-[3-(dimethylamino)propyl-dimethylazaniumyl]propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-dimethylazanium (CID 90813493) is decyl-[3-[4-[15-[4-[3-[3-(dimethylamino)propyl-dimethylazaniumyl]propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-dimethylazanium.
What is the SMILES notation for decyl-[3-[4-[15-[4-[3-[3-(dimethylamino)propyl-dimethylazaniumyl]propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-dimethylazanium?
The canonical SMILES for decyl-[3-[4-[15-[4-[3-[3-(dimethylamino)propyl-dimethylazaniumyl]propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-dimethylazanium is CCCCCCCCCC[N+](C)(C)CCCOc1ccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3ccc(OCCC[N+](C)(C)CCCN(C)C)cc3)=c3ccc([nH]3)=Cc3ccc2[nH]3)cc1.
What is the InChIKey of decyl-[3-[4-[15-[4-[3-[3-(dimethylamino)propyl-dimethylazaniumyl]propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-dimethylazanium?
The InChIKey is YACVSAZRGYIFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H79N7O2/c1-8-9-10-11-12-13-14-15-36-63(4,5)38-17-40-65-50-27-19-44(20-28-50)56-52-31-23-46(58-52)42-48-25-33-54(60-48)57(55-34-26-49(61-55)43-47-24-32-53(56)59-47)45-21-29-51(30-22-45)66-41-18-39-64(6,7)37-16-35-62(2)3/h19-34,42-43,58-61H,8-18,35-41H2,1-7H3/q+2.
What are the key properties of decyl-[3-[4-[15-[4-[3-[3-(dimethylamino)propyl-dimethylazaniumyl]propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-dimethylazanium?
decyl-[3-[4-[15-[4-[3-[3-(dimethylamino)propyl-dimethylazaniumyl]propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-dimethylazanium has a molecular weight of 894.31 g/mol, XLogP of 8.25, 25 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-[3-[4-[15-[4-[3-[3-(dimethylamino)propyl-dimethylazaniumyl]propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-dimethylazanium is sourced from PubChem (CID 90813493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).