N-(2-methoxyethyl)-2-[3-[10,15,20-tris[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetamide

C60H66N12O8+4 — CID 135953387

IUPACN-(2-methoxyethyl)-2-[3-[10,15,20-tris[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetamide
SMILESCOCCNC(=O)C[n+]1cccc(-c2c3nc(c(-c4cccc[n+]4CC(=O)NCCOC)c4ccc([nH]4)c(-c4cccc[n+]4CC(=O)NCCOC)c4nc(c(-c5cccc[n+]5CC(=O)NCCOC)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C60H62N12O8/c1-77-32-24-61-53(73)37-69-28-11-12-41(36-69)57-42-16-18-44(65-42)58(50-13-5-8-29-70(50)38-54(74)62-25-33-78-2)46-20-22-48(67-46)60(52-15-7-10-31-72(52)40-56(76)64-27-35-80-4)49-23-21-47(68-49)59(45-19-17-43(57)66-45)51-14-6-9-30-71(51)39-55(75)63-26-34-79-3/h5-23,28-31,36H,24-27,32-35,37-40H2,1-4H3,(H2-3,61,62,63,64,65,66,67,68,73,74,75,76)/p+4/b57-42-,57-43-,58-44+,58-46+,59-45+,59-47+,60-48+,60-49+
InChIKeyPUIQMTATMPKZMV-DBQRUVILSA-R
MW1083.26 g/mol
LogP3.52
Rot. Bonds24

About N-(2-methoxyethyl)-2-[3-[10,15,20-tris[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetamide

N-(2-methoxyethyl)-2-[3-[10,15,20-tris[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetamide (PubChem CID 135953387) has the molecular formula C60H66N12O8+4 and a molecular weight of 1083.26 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[3-[10,15,20-tris[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[3-[10,15,20-tris[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetamide
PubChem CID135953387
Molecular FormulaC60H66N12O8+4
Molecular Weight1083.26 g/mol
Exact Mass1082.51
IUPAC NameN-(2-methoxyethyl)-2-[3-[10,15,20-tris[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetamide
SMILESCOCCNC(=O)C[n+]1cccc(-c2c3nc(c(-c4cccc[n+]4CC(=O)NCCOC)c4ccc([nH]4)c(-c4cccc[n+]4CC(=O)NCCOC)c4nc(c(-c5cccc[n+]5CC(=O)NCCOC)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C60H62N12O8/c1-77-32-24-61-53(73)37-69-28-11-12-41(36-69)57-42-16-18-44(65-42)58(50-13-5-8-29-70(50)38-54(74)62-25-33-78-2)46-20-22-48(67-46)60(52-15-7-10-31-72(52)40-56(76)64-27-35-80-4)49-23-21-47(68-49)59(45-19-17-43(57)66-45)51-14-6-9-30-71(51)39-55(75)63-26-34-79-3/h5-23,28-31,36H,24-27,32-35,37-40H2,1-4H3,(H2-3,61,62,63,64,65,66,67,68,73,74,75,76)/p+4/b57-42-,57-43-,58-44+,58-46+,59-45+,59-47+,60-48+,60-49+
InChIKeyPUIQMTATMPKZMV-DBQRUVILSA-R
XLogP3.52
TPSA226.20 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.26
LogP ≤ 53.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate
CID 135484195
5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin
CID 135415934
3-[3-[10,15,20-tris[1-[3-(2,2-dimethylpropanoyloxy)propyl]pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propyl 2,2-dimethylpropanoate
CID 135873897
2-[2-[10,15,20-tris[1-(2-aminoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanamine
CID 140774636
2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 162769066
manganese(2+);5,10,15,20-tetrakis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin
CID 135873916
N-[4-[10,15,20-tris(1-methylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide
CID 135530790
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
CID 135449311
2-(4-benzylpyridin-1-ium-1-yl)-N-(2-methoxyethyl)acetamide
CID 8859646
5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin;pentahydrochloride
CID 173074153
5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin
CID 135837153
5,10,15,20-tetrakis(1-pent-4-enylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin
CID 10534386

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[3-[10,15,20-tris[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[3-[10,15,20-tris[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetamide (CID 135953387) is N-(2-methoxyethyl)-2-[3-[10,15,20-tris[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[3-[10,15,20-tris[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[3-[10,15,20-tris[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetamide is COCCNC(=O)C[n+]1cccc(-c2c3nc(c(-c4cccc[n+]4CC(=O)NCCOC)c4ccc([nH]4)c(-c4cccc[n+]4CC(=O)NCCOC)c4nc(c(-c5cccc[n+]5CC(=O)NCCOC)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of N-(2-methoxyethyl)-2-[3-[10,15,20-tris[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetamide?
The InChIKey is PUIQMTATMPKZMV-DBQRUVILSA-R. The full InChI is InChI=1S/C60H62N12O8/c1-77-32-24-61-53(73)37-69-28-11-12-41(36-69)57-42-16-18-44(65-42)58(50-13-5-8-29-70(50)38-54(74)62-25-33-78-2)46-20-22-48(67-46)60(52-15-7-10-31-72(52)40-56(76)64-27-35-80-4)49-23-21-47(68-49)59(45-19-17-43(57)66-45)51-14-6-9-30-71(51)39-55(75)63-26-34-79-3/h5-23,28-31,36H,24-27,32-35,37-40H2,1-4H3,(H2-3,61,62,63,64,65,66,67,68,73,74,75,76)/p+4/b57-42-,57-43-,58-44+,58-46+,59-45+,59-47+,60-48+,60-49+.
What are the key properties of N-(2-methoxyethyl)-2-[3-[10,15,20-tris[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetamide?
N-(2-methoxyethyl)-2-[3-[10,15,20-tris[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetamide has a molecular weight of 1083.26 g/mol, XLogP of 3.52, 24 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[3-[10,15,20-tris[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetamide is sourced from PubChem (CID 135953387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).