manganese(2+);3-(1-methylpyridin-1-ium-3-yl)-N-[4-[10,15,20-tris[4-[3-(1-methylpyridin-1-ium-3-yl)propanoylamino]phenyl]porphyrin-22,24-diid-5-yl]phenyl]propanamide

C80H72MnN12O4+4 — CID 59400485

IUPACmanganese(2+);3-(1-methylpyridin-1-ium-3-yl)-N-[4-[10,15,20-tris[4-[3-(1-methylpyridin-1-ium-3-yl)propanoylamino]phenyl]porphyrin-22,24-diid-5-yl]phenyl]propanamide
SMILESC[n+]1cccc(CCC(=O)Nc2ccc(-c3c4nc(c(-c5ccc(NC(=O)CCc6ccc[n+](C)c6)cc5)c5ccc([n-]5)c(-c5ccc(NC(=O)CCc6ccc[n+](C)c6)cc5)c5nc(c(-c6ccc(NC(=O)CCc7ccc[n+](C)c7)cc6)c6ccc3[n-]6)C=C5)C=C4)cc2)c1.[Mn+2]
InChIInChI=1S/C80H70N12O4.Mn/c1-89-45-5-9-53(49-89)13-41-73(93)81-61-25-17-57(18-26-61)77-65-33-35-67(85-65)78(58-19-27-62(28-20-58)82-74(94)42-14-54-10-6-46-90(2)50-54)69-37-39-71(87-69)80(60-23-31-64(32-24-60)84-76(96)44-16-56-12-8-48-92(4)52-56)72-40-38-70(88-72)79(68-36-34-66(77)86-68)59-21-29-63(30-22-59)83-75(95)43-15-55-11-7-47-91(3)51-55;/h5-12,17-40,45-52H,13-16,41-44H2,1-4H3,(H2-4,81,82,83,84,85,86,87,88,93,94,95,96);/q;+2/p+2/b77-65-,77-66-,78-67-,78-69-,79-68-,79-70-,80-71-,80-72-;
InChIKeyUASNBDPHUIYLSN-QDWGEMDFSA-P
MW1320.47 g/mol
LogP12.16
Rot. Bonds20

About manganese(2+);3-(1-methylpyridin-1-ium-3-yl)-N-[4-[10,15,20-tris[4-[3-(1-methylpyridin-1-ium-3-yl)propanoylamino]phenyl]porphyrin-22,24-diid-5-yl]phenyl]propanamide

manganese(2+);3-(1-methylpyridin-1-ium-3-yl)-N-[4-[10,15,20-tris[4-[3-(1-methylpyridin-1-ium-3-yl)propanoylamino]phenyl]porphyrin-22,24-diid-5-yl]phenyl]propanamide (PubChem CID 59400485) has the molecular formula C80H72MnN12O4+4 and a molecular weight of 1320.47 g/mol. Its IUPAC name is manganese(2+);3-(1-methylpyridin-1-ium-3-yl)-N-[4-[10,15,20-tris[4-[3-(1-methylpyridin-1-ium-3-yl)propanoylamino]phenyl]porphyrin-22,24-diid-5-yl]phenyl]propanamide.

Molecular Properties

Compound Namemanganese(2+);3-(1-methylpyridin-1-ium-3-yl)-N-[4-[10,15,20-tris[4-[3-(1-methylpyridin-1-ium-3-yl)propanoylamino]phenyl]porphyrin-22,24-diid-5-yl]phenyl]propanamide
PubChem CID59400485
Molecular FormulaC80H72MnN12O4+4
Molecular Weight1320.47 g/mol
Exact Mass1319.52
IUPAC Namemanganese(2+);3-(1-methylpyridin-1-ium-3-yl)-N-[4-[10,15,20-tris[4-[3-(1-methylpyridin-1-ium-3-yl)propanoylamino]phenyl]porphyrin-22,24-diid-5-yl]phenyl]propanamide
SMILESC[n+]1cccc(CCC(=O)Nc2ccc(-c3c4nc(c(-c5ccc(NC(=O)CCc6ccc[n+](C)c6)cc5)c5ccc([n-]5)c(-c5ccc(NC(=O)CCc6ccc[n+](C)c6)cc5)c5nc(c(-c6ccc(NC(=O)CCc7ccc[n+](C)c7)cc6)c6ccc3[n-]6)C=C5)C=C4)cc2)c1.[Mn+2]
InChIInChI=1S/C80H70N12O4.Mn/c1-89-45-5-9-53(49-89)13-41-73(93)81-61-25-17-57(18-26-61)77-65-33-35-67(85-65)78(58-19-27-62(28-20-58)82-74(94)42-14-54-10-6-46-90(2)50-54)69-37-39-71(87-69)80(60-23-31-64(32-24-60)84-76(96)44-16-56-12-8-48-92(4)52-56)72-40-38-70(88-72)79(68-36-34-66(77)86-68)59-21-29-63(30-22-59)83-75(95)43-15-55-11-7-47-91(3)51-55;/h5-12,17-40,45-52H,13-16,41-44H2,1-4H3,(H2-4,81,82,83,84,85,86,87,88,93,94,95,96);/q;+2/p+2/b77-65-,77-66-,78-67-,78-69-,79-68-,79-70-,80-71-,80-72-;
InChIKeyUASNBDPHUIYLSN-QDWGEMDFSA-P
XLogP12.16
TPSA185.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001320.47
LogP ≤ 512.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze manganese(2+);3-(1-methylpyridin-1-ium-3-yl)-N-[4-[10,15,20-tris[4-[3-(1-methylpyridin-1-ium-3-yl)propanoylamino]phenyl]porphyrin-22,24-diid-5-yl]phenyl]propanamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of manganese(2+);3-(1-methylpyridin-1-ium-3-yl)-N-[4-[10,15,20-tris[4-[3-(1-methylpyridin-1-ium-3-yl)propanoylamino]phenyl]porphyrin-22,24-diid-5-yl]phenyl]propanamide?
The IUPAC name of manganese(2+);3-(1-methylpyridin-1-ium-3-yl)-N-[4-[10,15,20-tris[4-[3-(1-methylpyridin-1-ium-3-yl)propanoylamino]phenyl]porphyrin-22,24-diid-5-yl]phenyl]propanamide (CID 59400485) is manganese(2+);3-(1-methylpyridin-1-ium-3-yl)-N-[4-[10,15,20-tris[4-[3-(1-methylpyridin-1-ium-3-yl)propanoylamino]phenyl]porphyrin-22,24-diid-5-yl]phenyl]propanamide.
What is the SMILES notation for manganese(2+);3-(1-methylpyridin-1-ium-3-yl)-N-[4-[10,15,20-tris[4-[3-(1-methylpyridin-1-ium-3-yl)propanoylamino]phenyl]porphyrin-22,24-diid-5-yl]phenyl]propanamide?
The canonical SMILES for manganese(2+);3-(1-methylpyridin-1-ium-3-yl)-N-[4-[10,15,20-tris[4-[3-(1-methylpyridin-1-ium-3-yl)propanoylamino]phenyl]porphyrin-22,24-diid-5-yl]phenyl]propanamide is C[n+]1cccc(CCC(=O)Nc2ccc(-c3c4nc(c(-c5ccc(NC(=O)CCc6ccc[n+](C)c6)cc5)c5ccc([n-]5)c(-c5ccc(NC(=O)CCc6ccc[n+](C)c6)cc5)c5nc(c(-c6ccc(NC(=O)CCc7ccc[n+](C)c7)cc6)c6ccc3[n-]6)C=C5)C=C4)cc2)c1.[Mn+2].
What is the InChIKey of manganese(2+);3-(1-methylpyridin-1-ium-3-yl)-N-[4-[10,15,20-tris[4-[3-(1-methylpyridin-1-ium-3-yl)propanoylamino]phenyl]porphyrin-22,24-diid-5-yl]phenyl]propanamide?
The InChIKey is UASNBDPHUIYLSN-QDWGEMDFSA-P. The full InChI is InChI=1S/C80H70N12O4.Mn/c1-89-45-5-9-53(49-89)13-41-73(93)81-61-25-17-57(18-26-61)77-65-33-35-67(85-65)78(58-19-27-62(28-20-58)82-74(94)42-14-54-10-6-46-90(2)50-54)69-37-39-71(87-69)80(60-23-31-64(32-24-60)84-76(96)44-16-56-12-8-48-92(4)52-56)72-40-38-70(88-72)79(68-36-34-66(77)86-68)59-21-29-63(30-22-59)83-75(95)43-15-55-11-7-47-91(3)51-55;/h5-12,17-40,45-52H,13-16,41-44H2,1-4H3,(H2-4,81,82,83,84,85,86,87,88,93,94,95,96);/q;+2/p+2/b77-65-,77-66-,78-67-,78-69-,79-68-,79-70-,80-71-,80-72-;.
What are the key properties of manganese(2+);3-(1-methylpyridin-1-ium-3-yl)-N-[4-[10,15,20-tris[4-[3-(1-methylpyridin-1-ium-3-yl)propanoylamino]phenyl]porphyrin-22,24-diid-5-yl]phenyl]propanamide?
manganese(2+);3-(1-methylpyridin-1-ium-3-yl)-N-[4-[10,15,20-tris[4-[3-(1-methylpyridin-1-ium-3-yl)propanoylamino]phenyl]porphyrin-22,24-diid-5-yl]phenyl]propanamide has a molecular weight of 1320.47 g/mol, XLogP of 12.16, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(2+);3-(1-methylpyridin-1-ium-3-yl)-N-[4-[10,15,20-tris[4-[3-(1-methylpyridin-1-ium-3-yl)propanoylamino]phenyl]porphyrin-22,24-diid-5-yl]phenyl]propanamide is sourced from PubChem (CID 59400485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).