2-[[3-[10-[3-[2-[diethyl(methyl)azaniumyl]ethylsulfamoyl]-2,4,6-trimethylphenyl]-15,20-bis[3-[(3-ethyl-3-methylpentyl)sulfamoyl]-2,4,6-trimethylphenyl]porphyrin-21,23-diid-5-yl]-2,4,6-trimethylphenyl]sulfonylamino]ethyl-diethyl-methylazanium;manganese(2+)

C86H120MnN10O8S4+2 — CID 21348506

IUPAC2-[[3-[10-[3-[2-[diethyl(methyl)azaniumyl]ethylsulfamoyl]-2,4,6-trimethylphenyl]-15,20-bis[3-[(3-ethyl-3-methylpentyl)sulfamoyl]-2,4,6-trimethylphenyl]porphyrin-21,23-diid-5-yl]-2,4,6-trimethylphenyl]sulfonylamino]ethyl-diethyl-methylazanium;manganese(2+)
SMILESCCC(C)(CC)CCNS(=O)(=O)c1c(C)cc(C)c(-c2c3nc(c(-c4c(C)cc(C)c(S(=O)(=O)NCCC(C)(CC)CC)c4C)c4ccc([n-]4)c(-c4c(C)cc(C)c(S(=O)(=O)NCC[N+](C)(CC)CC)c4C)c4nc(c(-c5c(C)cc(C)c(S(=O)(=O)NCC[N+](C)(CC)CC)c5C)c5ccc2[n-]5)C=C4)C=C3)c1C.[Mn+2]
InChIInChI=1S/C86H120N10O8S4.Mn/c1-25-85(21,26-2)41-43-87-105(97,98)81-57(13)49-53(9)73(61(81)17)77-65-33-34-66(91-65)78(74-54(10)50-58(14)82(62(74)18)106(99,100)88-44-42-86(22,27-3)28-4)68-36-38-70(93-68)80(76-56(12)52-60(16)84(64(76)20)108(103,104)90-46-48-96(24,31-7)32-8)72-40-39-71(94-72)79(69-37-35-67(77)92-69)75-55(11)51-59(15)83(63(75)19)107(101,102)89-45-47-95(23,29-5)30-6;/h33-40,49-52,87-90H,25-32,41-48H2,1-24H3;/q;+2/b77-65+,77-67+,78-66+,78-68+,79-69+,79-71+,80-70+,80-72+;
InChIKeyZAHZIIBEOSWMBQ-PWTPXJGRSA-N
MW1605.17 g/mol
LogP16.80
Rot. Bonds32

About 2-[[3-[10-[3-[2-[diethyl(methyl)azaniumyl]ethylsulfamoyl]-2,4,6-trimethylphenyl]-15,20-bis[3-[(3-ethyl-3-methylpentyl)sulfamoyl]-2,4,6-trimethylphenyl]porphyrin-21,23-diid-5-yl]-2,4,6-trimethylphenyl]sulfonylamino]ethyl-diethyl-methylazanium;manganese(2+)

2-[[3-[10-[3-[2-[diethyl(methyl)azaniumyl]ethylsulfamoyl]-2,4,6-trimethylphenyl]-15,20-bis[3-[(3-ethyl-3-methylpentyl)sulfamoyl]-2,4,6-trimethylphenyl]porphyrin-21,23-diid-5-yl]-2,4,6-trimethylphenyl]sulfonylamino]ethyl-diethyl-methylazanium;manganese(2+) (PubChem CID 21348506) has the molecular formula C86H120MnN10O8S4+2 and a molecular weight of 1605.17 g/mol. Its IUPAC name is 2-[[3-[10-[3-[2-[diethyl(methyl)azaniumyl]ethylsulfamoyl]-2,4,6-trimethylphenyl]-15,20-bis[3-[(3-ethyl-3-methylpentyl)sulfamoyl]-2,4,6-trimethylphenyl]porphyrin-21,23-diid-5-yl]-2,4,6-trimethylphenyl]sulfonylamino]ethyl-diethyl-methylazanium;manganese(2+).

Molecular Properties

Compound Name2-[[3-[10-[3-[2-[diethyl(methyl)azaniumyl]ethylsulfamoyl]-2,4,6-trimethylphenyl]-15,20-bis[3-[(3-ethyl-3-methylpentyl)sulfamoyl]-2,4,6-trimethylphenyl]porphyrin-21,23-diid-5-yl]-2,4,6-trimethylphenyl]sulfonylamino]ethyl-diethyl-methylazanium;manganese(2+)
PubChem CID21348506
Molecular FormulaC86H120MnN10O8S4+2
Molecular Weight1605.17 g/mol
Exact Mass1603.75
IUPAC Name2-[[3-[10-[3-[2-[diethyl(methyl)azaniumyl]ethylsulfamoyl]-2,4,6-trimethylphenyl]-15,20-bis[3-[(3-ethyl-3-methylpentyl)sulfamoyl]-2,4,6-trimethylphenyl]porphyrin-21,23-diid-5-yl]-2,4,6-trimethylphenyl]sulfonylamino]ethyl-diethyl-methylazanium;manganese(2+)
SMILESCCC(C)(CC)CCNS(=O)(=O)c1c(C)cc(C)c(-c2c3nc(c(-c4c(C)cc(C)c(S(=O)(=O)NCCC(C)(CC)CC)c4C)c4ccc([n-]4)c(-c4c(C)cc(C)c(S(=O)(=O)NCC[N+](C)(CC)CC)c4C)c4nc(c(-c5c(C)cc(C)c(S(=O)(=O)NCC[N+](C)(CC)CC)c5C)c5ccc2[n-]5)C=C4)C=C3)c1C.[Mn+2]
InChIInChI=1S/C86H120N10O8S4.Mn/c1-25-85(21,26-2)41-43-87-105(97,98)81-57(13)49-53(9)73(61(81)17)77-65-33-34-66(91-65)78(74-54(10)50-58(14)82(62(74)18)106(99,100)88-44-42-86(22,27-3)28-4)68-36-38-70(93-68)80(76-56(12)52-60(16)84(64(76)20)108(103,104)90-46-48-96(24,31-7)32-8)72-40-39-71(94-72)79(69-37-35-67(77)92-69)75-55(11)51-59(15)83(63(75)19)107(101,102)89-45-47-95(23,29-5)30-6;/h33-40,49-52,87-90H,25-32,41-48H2,1-24H3;/q;+2/b77-65+,77-67+,78-66+,78-68+,79-69+,79-71+,80-70+,80-72+;
InChIKeyZAHZIIBEOSWMBQ-PWTPXJGRSA-N
XLogP16.80
TPSA238.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001605.17
LogP ≤ 516.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[3-[10-[3-[2-[diethyl(methyl)azaniumyl]ethylsulfamoyl]-2,4,6-trimethylphenyl]-15,20-bis[3-[(3-ethyl-3-methylpentyl)sulfamoyl]-2,4,6-trimethylphenyl]porphyrin-21,23-diid-5-yl]-2,4,6-trimethylphenyl]sulfonylamino]ethyl-diethyl-methylazanium;manganese(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[10-[3-[2-[diethyl(methyl)azaniumyl]ethylsulfamoyl]-2,4,6-trimethylphenyl]-15,20-bis[3-[(3-ethyl-3-methylpentyl)sulfamoyl]-2,4,6-trimethylphenyl]porphyrin-21,23-diid-5-yl]-2,4,6-trimethylphenyl]sulfonylamino]ethyl-diethyl-methylazanium;manganese(2+)?
The IUPAC name of 2-[[3-[10-[3-[2-[diethyl(methyl)azaniumyl]ethylsulfamoyl]-2,4,6-trimethylphenyl]-15,20-bis[3-[(3-ethyl-3-methylpentyl)sulfamoyl]-2,4,6-trimethylphenyl]porphyrin-21,23-diid-5-yl]-2,4,6-trimethylphenyl]sulfonylamino]ethyl-diethyl-methylazanium;manganese(2+) (CID 21348506) is 2-[[3-[10-[3-[2-[diethyl(methyl)azaniumyl]ethylsulfamoyl]-2,4,6-trimethylphenyl]-15,20-bis[3-[(3-ethyl-3-methylpentyl)sulfamoyl]-2,4,6-trimethylphenyl]porphyrin-21,23-diid-5-yl]-2,4,6-trimethylphenyl]sulfonylamino]ethyl-diethyl-methylazanium;manganese(2+).
What is the SMILES notation for 2-[[3-[10-[3-[2-[diethyl(methyl)azaniumyl]ethylsulfamoyl]-2,4,6-trimethylphenyl]-15,20-bis[3-[(3-ethyl-3-methylpentyl)sulfamoyl]-2,4,6-trimethylphenyl]porphyrin-21,23-diid-5-yl]-2,4,6-trimethylphenyl]sulfonylamino]ethyl-diethyl-methylazanium;manganese(2+)?
The canonical SMILES for 2-[[3-[10-[3-[2-[diethyl(methyl)azaniumyl]ethylsulfamoyl]-2,4,6-trimethylphenyl]-15,20-bis[3-[(3-ethyl-3-methylpentyl)sulfamoyl]-2,4,6-trimethylphenyl]porphyrin-21,23-diid-5-yl]-2,4,6-trimethylphenyl]sulfonylamino]ethyl-diethyl-methylazanium;manganese(2+) is CCC(C)(CC)CCNS(=O)(=O)c1c(C)cc(C)c(-c2c3nc(c(-c4c(C)cc(C)c(S(=O)(=O)NCCC(C)(CC)CC)c4C)c4ccc([n-]4)c(-c4c(C)cc(C)c(S(=O)(=O)NCC[N+](C)(CC)CC)c4C)c4nc(c(-c5c(C)cc(C)c(S(=O)(=O)NCC[N+](C)(CC)CC)c5C)c5ccc2[n-]5)C=C4)C=C3)c1C.[Mn+2].
What is the InChIKey of 2-[[3-[10-[3-[2-[diethyl(methyl)azaniumyl]ethylsulfamoyl]-2,4,6-trimethylphenyl]-15,20-bis[3-[(3-ethyl-3-methylpentyl)sulfamoyl]-2,4,6-trimethylphenyl]porphyrin-21,23-diid-5-yl]-2,4,6-trimethylphenyl]sulfonylamino]ethyl-diethyl-methylazanium;manganese(2+)?
The InChIKey is ZAHZIIBEOSWMBQ-PWTPXJGRSA-N. The full InChI is InChI=1S/C86H120N10O8S4.Mn/c1-25-85(21,26-2)41-43-87-105(97,98)81-57(13)49-53(9)73(61(81)17)77-65-33-34-66(91-65)78(74-54(10)50-58(14)82(62(74)18)106(99,100)88-44-42-86(22,27-3)28-4)68-36-38-70(93-68)80(76-56(12)52-60(16)84(64(76)20)108(103,104)90-46-48-96(24,31-7)32-8)72-40-39-71(94-72)79(69-37-35-67(77)92-69)75-55(11)51-59(15)83(63(75)19)107(101,102)89-45-47-95(23,29-5)30-6;/h33-40,49-52,87-90H,25-32,41-48H2,1-24H3;/q;+2/b77-65+,77-67+,78-66+,78-68+,79-69+,79-71+,80-70+,80-72+;.
What are the key properties of 2-[[3-[10-[3-[2-[diethyl(methyl)azaniumyl]ethylsulfamoyl]-2,4,6-trimethylphenyl]-15,20-bis[3-[(3-ethyl-3-methylpentyl)sulfamoyl]-2,4,6-trimethylphenyl]porphyrin-21,23-diid-5-yl]-2,4,6-trimethylphenyl]sulfonylamino]ethyl-diethyl-methylazanium;manganese(2+)?
2-[[3-[10-[3-[2-[diethyl(methyl)azaniumyl]ethylsulfamoyl]-2,4,6-trimethylphenyl]-15,20-bis[3-[(3-ethyl-3-methylpentyl)sulfamoyl]-2,4,6-trimethylphenyl]porphyrin-21,23-diid-5-yl]-2,4,6-trimethylphenyl]sulfonylamino]ethyl-diethyl-methylazanium;manganese(2+) has a molecular weight of 1605.17 g/mol, XLogP of 16.80, 32 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[10-[3-[2-[diethyl(methyl)azaniumyl]ethylsulfamoyl]-2,4,6-trimethylphenyl]-15,20-bis[3-[(3-ethyl-3-methylpentyl)sulfamoyl]-2,4,6-trimethylphenyl]porphyrin-21,23-diid-5-yl]-2,4,6-trimethylphenyl]sulfonylamino]ethyl-diethyl-methylazanium;manganese(2+) is sourced from PubChem (CID 21348506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).