2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol tetrachloride

C48H46Cl4N8O4 — CID 44659762

IUPAC2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol tetrachloride
SMILESOCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCO)cc4)c4ccc([nH]4)c(-c4cc[n+](CCO)cc4)c4ccc([nH]4)c(-c4cc[n+](CCO)cc4)c4nc2C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C48H45N8O4.4ClH/c57-29-25-53-17-9-33(10-18-53)45-37-1-2-38(49-37)46(34-11-19-54(20-12-34)26-30-58)40-5-6-42(51-40)48(36-15-23-56(24-16-36)28-32-60)44-8-7-43(52-44)47(41-4-3-39(45)50-41)35-13-21-55(22-14-35)27-31-59;;;;/h1-24,57-60H,25-32H2,(H,49,50,51,52);4*1H/q+3;;;;/p-3/b45-37-,45-39-,46-38-,46-40-,47-41-,47-43-,48-42-,48-44-;;;;
InChIKeyQVSKPIGZZAQTRK-LAVWIQNCSA-K
MW940.76 g/mol
LogP-7.54
Rot. Bonds12

About 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol tetrachloride

2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol tetrachloride (PubChem CID 44659762) has the molecular formula C48H46Cl4N8O4 and a molecular weight of 940.76 g/mol. Its IUPAC name is 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol tetrachloride.

Molecular Properties

Compound Name2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol tetrachloride
PubChem CID44659762
Molecular FormulaC48H46Cl4N8O4
Molecular Weight940.76 g/mol
Exact Mass938.24
IUPAC Name2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol tetrachloride
SMILESOCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCO)cc4)c4ccc([nH]4)c(-c4cc[n+](CCO)cc4)c4ccc([nH]4)c(-c4cc[n+](CCO)cc4)c4nc2C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C48H45N8O4.4ClH/c57-29-25-53-17-9-33(10-18-53)45-37-1-2-38(49-37)46(34-11-19-54(20-12-34)26-30-58)40-5-6-42(51-40)48(36-15-23-56(24-16-36)28-32-60)44-8-7-43(52-44)47(41-4-3-39(45)50-41)35-13-21-55(22-14-35)27-31-59;;;;/h1-24,57-60H,25-32H2,(H,49,50,51,52);4*1H/q+3;;;;/p-3/b45-37-,45-39-,46-38-,46-40-,47-41-,47-43-,48-42-,48-44-;;;;
InChIKeyQVSKPIGZZAQTRK-LAVWIQNCSA-K
XLogP-7.54
TPSA153.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.76
LogP ≤ 5-7.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol tetrachloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol tetrachloride?
The IUPAC name of 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol tetrachloride (CID 44659762) is 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol tetrachloride.
What is the SMILES notation for 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol tetrachloride?
The canonical SMILES for 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol tetrachloride is OCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCO)cc4)c4ccc([nH]4)c(-c4cc[n+](CCO)cc4)c4ccc([nH]4)c(-c4cc[n+](CCO)cc4)c4nc2C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol tetrachloride?
The InChIKey is QVSKPIGZZAQTRK-LAVWIQNCSA-K. The full InChI is InChI=1S/C48H45N8O4.4ClH/c57-29-25-53-17-9-33(10-18-53)45-37-1-2-38(49-37)46(34-11-19-54(20-12-34)26-30-58)40-5-6-42(51-40)48(36-15-23-56(24-16-36)28-32-60)44-8-7-43(52-44)47(41-4-3-39(45)50-41)35-13-21-55(22-14-35)27-31-59;;;;/h1-24,57-60H,25-32H2,(H,49,50,51,52);4*1H/q+3;;;;/p-3/b45-37-,45-39-,46-38-,46-40-,47-41-,47-43-,48-42-,48-44-;;;;.
What are the key properties of 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol tetrachloride?
2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol tetrachloride has a molecular weight of 940.76 g/mol, XLogP of -7.54, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol tetrachloride is sourced from PubChem (CID 44659762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).