3-[4-[15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium

C44H52N6O2+2 — CID 90778541

IUPAC3-[4-[15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium
SMILESCOc1ccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3ccc(OCCC[N+](C)(C)CCC[N+](C)(C)C)cc3)=c3ccc([nH]3)=Cc3ccc2[nH]3)cc1
InChIInChI=1S/C44H52N6O2/c1-49(2,3)25-7-26-50(4,5)27-8-28-52-38-19-11-32(12-20-38)44-41-23-15-35(47-41)29-33-13-21-39(45-33)43(31-9-17-37(51-6)18-10-31)40-22-14-34(46-40)30-36-16-24-42(44)48-36/h9-24,29-30,45-48H,7-8,25-28H2,1-6H3/q+2
InChIKeyMEBFESIVHJUIMC-UHFFFAOYSA-N
MW696.94 g/mol
LogP4.41
Rot. Bonds12

About 3-[4-[15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium

3-[4-[15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium (PubChem CID 90778541) has the molecular formula C44H52N6O2+2 and a molecular weight of 696.94 g/mol. Its IUPAC name is 3-[4-[15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium.

Molecular Properties

Compound Name3-[4-[15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium
PubChem CID90778541
Molecular FormulaC44H52N6O2+2
Molecular Weight696.94 g/mol
Exact Mass696.41
IUPAC Name3-[4-[15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium
SMILESCOc1ccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3ccc(OCCC[N+](C)(C)CCC[N+](C)(C)C)cc3)=c3ccc([nH]3)=Cc3ccc2[nH]3)cc1
InChIInChI=1S/C44H52N6O2/c1-49(2,3)25-7-26-50(4,5)27-8-28-52-38-19-11-32(12-20-38)44-41-23-15-35(47-41)29-33-13-21-39(45-33)43(31-9-17-37(51-6)18-10-31)40-22-14-34(46-40)30-36-16-24-42(44)48-36/h9-24,29-30,45-48H,7-8,25-28H2,1-6H3/q+2
InChIKeyMEBFESIVHJUIMC-UHFFFAOYSA-N
XLogP4.41
TPSA81.62 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.94
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-[15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium 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 3-[4-[15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium?
The IUPAC name of 3-[4-[15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium (CID 90778541) is 3-[4-[15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium.
What is the SMILES notation for 3-[4-[15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium?
The canonical SMILES for 3-[4-[15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium is COc1ccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3ccc(OCCC[N+](C)(C)CCC[N+](C)(C)C)cc3)=c3ccc([nH]3)=Cc3ccc2[nH]3)cc1.
What is the InChIKey of 3-[4-[15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium?
The InChIKey is MEBFESIVHJUIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N6O2/c1-49(2,3)25-7-26-50(4,5)27-8-28-52-38-19-11-32(12-20-38)44-41-23-15-35(47-41)29-33-13-21-39(45-33)43(31-9-17-37(51-6)18-10-31)40-22-14-34(46-40)30-36-16-24-42(44)48-36/h9-24,29-30,45-48H,7-8,25-28H2,1-6H3/q+2.
What are the key properties of 3-[4-[15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium?
3-[4-[15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium has a molecular weight of 696.94 g/mol, XLogP of 4.41, 12 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium is sourced from PubChem (CID 90778541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).