2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]acetamide

C53H50N9O2+3 — CID 123222487

IUPAC2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]acetamide
SMILESC[n+]1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCCNC(=O)Cc4cc[nH]c4)cc3)c3ccc([nH]3)C(c3cc[n+](C)cc3)=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C53H47N9O2/c1-60-26-18-37(19-27-60)51-43-11-9-41(56-43)50(36-5-7-40(8-6-36)64-32-4-24-55-49(63)33-35-17-25-54-34-35)42-10-12-44(57-42)52(38-20-28-61(2)29-21-38)46-14-16-48(59-46)53(47-15-13-45(51)58-47)39-22-30-62(3)31-23-39/h5-23,25-31,34,54H,4,24,32-33H2,1-3H3,(H2-,55,56,57,58,59,63)/p+3
InChIKeyBLHOXIHLFPIXAA-UHFFFAOYSA-Q
MW845.04 g/mol
LogP3.23
Rot. Bonds11

About 2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]acetamide

2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]acetamide (PubChem CID 123222487) has the molecular formula C53H50N9O2+3 and a molecular weight of 845.04 g/mol. Its IUPAC name is 2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]acetamide.

Molecular Properties

Compound Name2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]acetamide
PubChem CID123222487
Molecular FormulaC53H50N9O2+3
Molecular Weight845.04 g/mol
Exact Mass844.41
IUPAC Name2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]acetamide
SMILESC[n+]1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCCNC(=O)Cc4cc[nH]c4)cc3)c3ccc([nH]3)C(c3cc[n+](C)cc3)=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C53H47N9O2/c1-60-26-18-37(19-27-60)51-43-11-9-41(56-43)50(36-5-7-40(8-6-36)64-32-4-24-55-49(63)33-35-17-25-54-34-35)42-10-12-44(57-42)52(38-20-28-61(2)29-21-38)46-14-16-48(59-46)53(47-15-13-45(51)58-47)39-22-30-62(3)31-23-39/h5-23,25-31,34,54H,4,24,32-33H2,1-3H3,(H2-,55,56,57,58,59,63)/p+3
InChIKeyBLHOXIHLFPIXAA-UHFFFAOYSA-Q
XLogP3.23
TPSA128.92 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.04
LogP ≤ 53.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]acetamide?
The IUPAC name of 2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]acetamide (CID 123222487) is 2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]acetamide.
What is the SMILES notation for 2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]acetamide?
The canonical SMILES for 2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]acetamide is C[n+]1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCCNC(=O)Cc4cc[nH]c4)cc3)c3ccc([nH]3)C(c3cc[n+](C)cc3)=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]acetamide?
The InChIKey is BLHOXIHLFPIXAA-UHFFFAOYSA-Q. The full InChI is InChI=1S/C53H47N9O2/c1-60-26-18-37(19-27-60)51-43-11-9-41(56-43)50(36-5-7-40(8-6-36)64-32-4-24-55-49(63)33-35-17-25-54-34-35)42-10-12-44(57-42)52(38-20-28-61(2)29-21-38)46-14-16-48(59-46)53(47-15-13-45(51)58-47)39-22-30-62(3)31-23-39/h5-23,25-31,34,54H,4,24,32-33H2,1-3H3,(H2-,55,56,57,58,59,63)/p+3.
What are the key properties of 2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]acetamide?
2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]acetamide has a molecular weight of 845.04 g/mol, XLogP of 3.23, 11 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]acetamide is sourced from PubChem (CID 123222487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).