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

C54H50N8O3+2 — CID 123894386

IUPACN-[3-[4-[15-(4-methoxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide
SMILESCOc1ccc(C2=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc([nH]3)C(c3ccc(OCCCNC(=O)Cc4cc[nH]c4)cc3)=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C54H48N8O3/c1-61-28-22-38(23-29-61)53-46-17-13-42(57-46)51(36-5-9-40(64-3)10-6-36)43-14-18-47(58-43)54(39-24-30-62(2)31-25-39)49-20-16-45(60-49)52(44-15-19-48(53)59-44)37-7-11-41(12-8-37)65-32-4-26-56-50(63)33-35-21-27-55-34-35/h5-25,27-31,34,55H,4,26,32-33H2,1-3H3,(H3,56,57,58,59,60,63)/p+2
InChIKeyUEKBJJJMXBWUHX-UHFFFAOYSA-P
MW859.05 g/mol
LogP4.42
Rot. Bonds12

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

N-[3-[4-[15-(4-methoxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide (PubChem CID 123894386) has the molecular formula C54H50N8O3+2 and a molecular weight of 859.05 g/mol. Its IUPAC name is N-[3-[4-[15-(4-methoxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide.

Molecular Properties

Compound NameN-[3-[4-[15-(4-methoxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide
PubChem CID123894386
Molecular FormulaC54H50N8O3+2
Molecular Weight859.05 g/mol
Exact Mass858.40
IUPAC NameN-[3-[4-[15-(4-methoxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide
SMILESCOc1ccc(C2=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc([nH]3)C(c3ccc(OCCCNC(=O)Cc4cc[nH]c4)cc3)=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C54H48N8O3/c1-61-28-22-38(23-29-61)53-46-17-13-42(57-46)51(36-5-9-40(64-3)10-6-36)43-14-18-47(58-43)54(39-24-30-62(2)31-25-39)49-20-16-45(60-49)52(44-15-19-48(53)59-44)37-7-11-41(12-8-37)65-32-4-26-56-50(63)33-35-21-27-55-34-35/h5-25,27-31,34,55H,4,26,32-33H2,1-3H3,(H3,56,57,58,59,60,63)/p+2
InChIKeyUEKBJJJMXBWUHX-UHFFFAOYSA-P
XLogP4.42
TPSA134.27 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.05
LogP ≤ 54.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

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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Related Compounds

N-(4-aminobutyl)-N-(3-aminopropyl)-4-[4-[10,15,20-tris(4-methylphenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]phenoxy]butanamide
CID 44393303
N-(3-aminopropyl)-N-[4-(3-aminopropylamino)butyl]-4-[4-[10,15,20-tris(4-methylphenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]phenoxy]butanamide
CID 44393304
5-(4-Pyridyl)-10,15,20-tris(4-n-hexadecyloxyphenyl)porphyrin
CID 136806505
5,10,15-Tris(4-octadecoxyphenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin
CID 91296549
4-(3-(Trimethylammonio)propoxy)phenyl-tris(methylpyridinium)acetato-manganese-porphine tetraacetate
CID 11979768
3-(1H-indol-3-yl)-4-[6-phenylmethoxy-1-(3-piperidin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
CID 22409575
3-[4-(10,15,20-Tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propan-1-amine
CID 57019708
[4-(10,15,20-Tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] acetate
CID 57231638
cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propyl]acetamide
CID 58012921
cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-ylporphyrin-22,24-diid-5-yl)phenoxy]propyl]acetamide
CID 58012922
1-[[1-methyl-5-[[4-[piperazin-1-yl-(2-propan-2-yloxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one
CID 67920167
(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 73416741

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[15-(4-methoxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide?
The IUPAC name of N-[3-[4-[15-(4-methoxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide (CID 123894386) is N-[3-[4-[15-(4-methoxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide.
What is the SMILES notation for N-[3-[4-[15-(4-methoxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide?
The canonical SMILES for N-[3-[4-[15-(4-methoxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide is COc1ccc(C2=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc([nH]3)C(c3ccc(OCCCNC(=O)Cc4cc[nH]c4)cc3)=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc2[nH]3)cc1.
What is the InChIKey of N-[3-[4-[15-(4-methoxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide?
The InChIKey is UEKBJJJMXBWUHX-UHFFFAOYSA-P. The full InChI is InChI=1S/C54H48N8O3/c1-61-28-22-38(23-29-61)53-46-17-13-42(57-46)51(36-5-9-40(64-3)10-6-36)43-14-18-47(58-43)54(39-24-30-62(2)31-25-39)49-20-16-45(60-49)52(44-15-19-48(53)59-44)37-7-11-41(12-8-37)65-32-4-26-56-50(63)33-35-21-27-55-34-35/h5-25,27-31,34,55H,4,26,32-33H2,1-3H3,(H3,56,57,58,59,60,63)/p+2.
What are the key properties of N-[3-[4-[15-(4-methoxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide?
N-[3-[4-[15-(4-methoxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide has a molecular weight of 859.05 g/mol, XLogP of 4.42, 12 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[15-(4-methoxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide is sourced from PubChem (CID 123894386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).