[4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)porphyrin-22-id-5-yl]phenyl]-[4-[[hydroxy(pyridin-1-ium-4-yl)methylidene]amino]-2-methoxybenzoyl]azanium

C58H47N10O3+3 — CID 136701552

IUPAC[4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)porphyrin-22-id-5-yl]phenyl]-[4-[[hydroxy(pyridin-1-ium-4-yl)methylidene]amino]-2-methoxybenzoyl]azanium
SMILESCOc1cc(/N=C(\O)c2cc[nH+]cc2)ccc1C(=O)[NH2+]c1ccc(/C2=C3\C=CC(=N3)/C(c3cc[n+](C)cc3)=C3/C=CC(=N3)C(=C3C=CN(C)C=C3)C3=N/C(=C(/c4cc[n+](C)cc4)c4ccc2[n-]4)C=C3)cc1
InChIInChI=1S/C58H44N10O3/c1-66-29-21-37(22-30-66)54-46-13-11-44(62-46)53(36-5-7-41(8-6-36)60-58(70)43-10-9-42(35-52(43)71-4)61-57(69)40-19-27-59-28-20-40)45-12-14-47(63-45)55(38-23-31-67(2)32-24-38)49-16-18-51(65-49)56(50-17-15-48(54)64-50)39-25-33-68(3)34-26-39/h5-35H,1-4H3,(H-2,60,61,62,63,64,65,69,70)/p+3/b53-44-,53-45-,54-46-,54-48-,55-47-,55-49-,56-50-,56-51-
InChIKeyXDTRUTPUGYNBAG-CXXJAUEXSA-Q
MW932.08 g/mol
LogP7.03
Rot. Bonds8

About [4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)porphyrin-22-id-5-yl]phenyl]-[4-[[hydroxy(pyridin-1-ium-4-yl)methylidene]amino]-2-methoxybenzoyl]azanium

[4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)porphyrin-22-id-5-yl]phenyl]-[4-[[hydroxy(pyridin-1-ium-4-yl)methylidene]amino]-2-methoxybenzoyl]azanium (PubChem CID 136701552) has the molecular formula C58H47N10O3+3 and a molecular weight of 932.08 g/mol. Its IUPAC name is [4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)porphyrin-22-id-5-yl]phenyl]-[4-[[hydroxy(pyridin-1-ium-4-yl)methylidene]amino]-2-methoxybenzoyl]azanium.

Molecular Properties

Compound Name[4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)porphyrin-22-id-5-yl]phenyl]-[4-[[hydroxy(pyridin-1-ium-4-yl)methylidene]amino]-2-methoxybenzoyl]azanium
PubChem CID136701552
Molecular FormulaC58H47N10O3+3
Molecular Weight932.08 g/mol
Exact Mass931.38
IUPAC Name[4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)porphyrin-22-id-5-yl]phenyl]-[4-[[hydroxy(pyridin-1-ium-4-yl)methylidene]amino]-2-methoxybenzoyl]azanium
SMILESCOc1cc(/N=C(\O)c2cc[nH+]cc2)ccc1C(=O)[NH2+]c1ccc(/C2=C3\C=CC(=N3)/C(c3cc[n+](C)cc3)=C3/C=CC(=N3)C(=C3C=CN(C)C=C3)C3=N/C(=C(/c4cc[n+](C)cc4)c4ccc2[n-]4)C=C3)cc1
InChIInChI=1S/C58H44N10O3/c1-66-29-21-37(22-30-66)54-46-13-11-44(62-46)53(36-5-7-41(8-6-36)60-58(70)43-10-9-42(35-52(43)71-4)61-57(69)40-19-27-59-28-20-40)45-12-14-47(63-45)55(38-23-31-67(2)32-24-38)49-16-18-51(65-49)56(50-17-15-48(54)64-50)39-25-33-68(3)34-26-39/h5-35H,1-4H3,(H-2,60,61,62,63,64,65,69,70)/p+3/b53-44-,53-45-,54-46-,54-48-,55-47-,55-49-,56-50-,56-51-
InChIKeyXDTRUTPUGYNBAG-CXXJAUEXSA-Q
XLogP7.03
TPSA151.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.08
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)porphyrin-22-id-5-yl]phenyl]-[4-[[hydroxy(pyridin-1-ium-4-yl)methylidene]amino]-2-methoxybenzoyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

iron(2+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide
CID 25200058
zinc;4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate;hydron
CID 5488877
3-[4-(1-methyl-4-pyridinylidene)-1-pyridinyl]-N-[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]propanamide
CID 101025449
[9-(4-methoxyphenyl)-6-methyl-18,23-bis(4-methylphenyl)-28,29-diaza-12,27-diazanidaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1(26),2(11),3(8),4,6,9,13(30),14(29),15,17,19(28),20,22,24-tetradecaen-30-yl] benzoate;nickel(2+)
CID 15976724
[(5S)-5-[[(2S)-2-amino-1-hydroxypropylidene]amino]-6-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-azaniumyl-1-[(2S)-1-[(2S)-1-[(2S)-5-[4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)-21H-porphyrin-5-yl]anilino]-1-[(2S)-4-carboxy-1-[(1S)-1-carboxyethyl]imino-1-hydroxybutan-2-yl]imino-1-hydroxy-5-oxopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-[4-[15,20-bis(1-methylpyridin-1-ium-4-yl)-10-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]anilino]-1-hydroxy-5-oxopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-6-hydroxyhexyl]azanium
CID 102520891
zinc 4-[10,15,20-tris(3,4,5-trimethoxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid
CID 58019362
4-methoxy-3-[(2-methyltetrazol-5-yl)methoxy]benzoic acid
CID 107040973
3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887229
manganese(3+);(20E)-5,10,15-tris(1-pentylpyridin-1-ium-2-yl)-20-(1-pentyl-2-pyridinylidene)porphyrin-22-ide;pentachloride
CID 11251806
gold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate
CID 162468799
N'-(3,4-dimethoxyphenyl)benzenecarboximidamide
CID 24834403
methyl 4-(diaminomethylideneamino)-2-methoxybenzoate;hydrochloride
CID 117064548

Frequently Asked Questions

What is the IUPAC name of [4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)porphyrin-22-id-5-yl]phenyl]-[4-[[hydroxy(pyridin-1-ium-4-yl)methylidene]amino]-2-methoxybenzoyl]azanium?
The IUPAC name of [4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)porphyrin-22-id-5-yl]phenyl]-[4-[[hydroxy(pyridin-1-ium-4-yl)methylidene]amino]-2-methoxybenzoyl]azanium (CID 136701552) is [4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)porphyrin-22-id-5-yl]phenyl]-[4-[[hydroxy(pyridin-1-ium-4-yl)methylidene]amino]-2-methoxybenzoyl]azanium.
What is the SMILES notation for [4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)porphyrin-22-id-5-yl]phenyl]-[4-[[hydroxy(pyridin-1-ium-4-yl)methylidene]amino]-2-methoxybenzoyl]azanium?
The canonical SMILES for [4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)porphyrin-22-id-5-yl]phenyl]-[4-[[hydroxy(pyridin-1-ium-4-yl)methylidene]amino]-2-methoxybenzoyl]azanium is COc1cc(/N=C(\O)c2cc[nH+]cc2)ccc1C(=O)[NH2+]c1ccc(/C2=C3\C=CC(=N3)/C(c3cc[n+](C)cc3)=C3/C=CC(=N3)C(=C3C=CN(C)C=C3)C3=N/C(=C(/c4cc[n+](C)cc4)c4ccc2[n-]4)C=C3)cc1.
What is the InChIKey of [4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)porphyrin-22-id-5-yl]phenyl]-[4-[[hydroxy(pyridin-1-ium-4-yl)methylidene]amino]-2-methoxybenzoyl]azanium?
The InChIKey is XDTRUTPUGYNBAG-CXXJAUEXSA-Q. The full InChI is InChI=1S/C58H44N10O3/c1-66-29-21-37(22-30-66)54-46-13-11-44(62-46)53(36-5-7-41(8-6-36)60-58(70)43-10-9-42(35-52(43)71-4)61-57(69)40-19-27-59-28-20-40)45-12-14-47(63-45)55(38-23-31-67(2)32-24-38)49-16-18-51(65-49)56(50-17-15-48(54)64-50)39-25-33-68(3)34-26-39/h5-35H,1-4H3,(H-2,60,61,62,63,64,65,69,70)/p+3/b53-44-,53-45-,54-46-,54-48-,55-47-,55-49-,56-50-,56-51-.
What are the key properties of [4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)porphyrin-22-id-5-yl]phenyl]-[4-[[hydroxy(pyridin-1-ium-4-yl)methylidene]amino]-2-methoxybenzoyl]azanium?
[4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)porphyrin-22-id-5-yl]phenyl]-[4-[[hydroxy(pyridin-1-ium-4-yl)methylidene]amino]-2-methoxybenzoyl]azanium has a molecular weight of 932.08 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)porphyrin-22-id-5-yl]phenyl]-[4-[[hydroxy(pyridin-1-ium-4-yl)methylidene]amino]-2-methoxybenzoyl]azanium is sourced from PubChem (CID 136701552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).