tetrasodium;3-[[5-[[3,5-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]phenyl]methylcarbamoyl]-9-[(2,3-dioxidobenzoyl)amino]-5-[3-[(2,3-dioxidobenzoyl)amino]propyl]nonyl]carbamoyl]benzene-1,2-diolate;manganese(2+)

C97H138MnN4Na4O36 — CID 25027925

IUPACtetrasodium;3-[[5-[[3,5-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]phenyl]methylcarbamoyl]-9-[(2,3-dioxidobenzoyl)amino]-5-[3-[(2,3-dioxidobenzoyl)amino]propyl]nonyl]carbamoyl]benzene-1,2-diolate;manganese(2+)
SMILESCOCCOCCOCCOc1cc(COc2cc(CNC(=O)C(CCCCNC(=O)c3cccc([O-])c3[O-])(CCCCNC(=O)c3cccc([O-])c3[O-])CCCNC(=O)c3cccc([O-])c3[O-])cc(OCc3cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c3)c2)cc(OCCOCCOCCOC)c1OCCOCCOCCOC.[Mn+2].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C97H144N4O36.Mn.4Na/c1-112-27-33-118-39-45-124-51-57-130-84-65-74(66-85(131-58-52-125-46-40-119-34-28-113-2)91(84)134-61-55-128-49-43-122-37-31-116-5)71-136-76-63-73(64-77(69-76)137-72-75-67-86(132-59-53-126-47-41-120-35-29-114-3)92(135-62-56-129-50-44-123-38-32-117-6)87(68-75)133-60-54-127-48-42-121-36-30-115-4)70-101-96(111)97(23-14-26-100-95(110)80-17-13-20-83(104)90(80)107,21-7-9-24-98-93(108)78-15-11-18-81(102)88(78)105)22-8-10-25-99-94(109)79-16-12-19-82(103)89(79)106;;;;;/h11-13,15-20,63-69,102-107H,7-10,14,21-62,70-72H2,1-6H3,(H,98,108)(H,99,109)(H,100,110)(H,101,111);;;;;/q;+2;4*+1/p-6
InChIKeyUWLROJMJFMDIBY-UHFFFAOYSA-H
MW2083.06 g/mol
LogP-7.34
Rot. Bonds86

About tetrasodium;3-[[5-[[3,5-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]phenyl]methylcarbamoyl]-9-[(2,3-dioxidobenzoyl)amino]-5-[3-[(2,3-dioxidobenzoyl)amino]propyl]nonyl]carbamoyl]benzene-1,2-diolate;manganese(2+)

tetrasodium;3-[[5-[[3,5-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]phenyl]methylcarbamoyl]-9-[(2,3-dioxidobenzoyl)amino]-5-[3-[(2,3-dioxidobenzoyl)amino]propyl]nonyl]carbamoyl]benzene-1,2-diolate;manganese(2+) (PubChem CID 25027925) has the molecular formula C97H138MnN4Na4O36 and a molecular weight of 2083.06 g/mol. Its IUPAC name is tetrasodium;3-[[5-[[3,5-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]phenyl]methylcarbamoyl]-9-[(2,3-dioxidobenzoyl)amino]-5-[3-[(2,3-dioxidobenzoyl)amino]propyl]nonyl]carbamoyl]benzene-1,2-diolate;manganese(2+).

Molecular Properties

Compound Nametetrasodium;3-[[5-[[3,5-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]phenyl]methylcarbamoyl]-9-[(2,3-dioxidobenzoyl)amino]-5-[3-[(2,3-dioxidobenzoyl)amino]propyl]nonyl]carbamoyl]benzene-1,2-diolate;manganese(2+)
PubChem CID25027925
Molecular FormulaC97H138MnN4Na4O36
Molecular Weight2083.06 g/mol
Exact Mass2081.81
IUPAC Nametetrasodium;3-[[5-[[3,5-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]phenyl]methylcarbamoyl]-9-[(2,3-dioxidobenzoyl)amino]-5-[3-[(2,3-dioxidobenzoyl)amino]propyl]nonyl]carbamoyl]benzene-1,2-diolate;manganese(2+)
SMILESCOCCOCCOCCOc1cc(COc2cc(CNC(=O)C(CCCCNC(=O)c3cccc([O-])c3[O-])(CCCCNC(=O)c3cccc([O-])c3[O-])CCCNC(=O)c3cccc([O-])c3[O-])cc(OCc3cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c3)c2)cc(OCCOCCOCCOC)c1OCCOCCOCCOC.[Mn+2].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C97H144N4O36.Mn.4Na/c1-112-27-33-118-39-45-124-51-57-130-84-65-74(66-85(131-58-52-125-46-40-119-34-28-113-2)91(84)134-61-55-128-49-43-122-37-31-116-5)71-136-76-63-73(64-77(69-76)137-72-75-67-86(132-59-53-126-47-41-120-35-29-114-3)92(135-62-56-129-50-44-123-38-32-117-6)87(68-75)133-60-54-127-48-42-121-36-30-115-4)70-101-96(111)97(23-14-26-100-95(110)80-17-13-20-83(104)90(80)107,21-7-9-24-98-93(108)78-15-11-18-81(102)88(78)105)22-8-10-25-99-94(109)79-16-12-19-82(103)89(79)106;;;;;/h11-13,15-20,63-69,102-107H,7-10,14,21-62,70-72H2,1-6H3,(H,98,108)(H,99,109)(H,100,110)(H,101,111);;;;;/q;+2;4*+1/p-6
InChIKeyUWLROJMJFMDIBY-UHFFFAOYSA-H
XLogP-7.34
TPSA494.74 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds86
Heavy Atoms142
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002083.06
LogP ≤ 5-7.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze tetrasodium;3-[[5-[[3,5-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]phenyl]methylcarbamoyl]-9-[(2,3-dioxidobenzoyl)amino]-5-[3-[(2,3-dioxidobenzoyl)amino]propyl]nonyl]carbamoyl]benzene-1,2-diolate;manganese(2+) with MolForge

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Related Compounds

7-[[5-[[3,5-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]phenyl]methylcarbamoyl]-9-[(8-oxidoquinoline-7-carbonyl)amino]-5-[3-[(8-oxidoquinoline-7-carbonyl)amino]propyl]nonyl]carbamoyl]quinolin-8-olate;technetium-99
CID 25028358
N-[7-[(2,3-dihydroxybenzoyl)amino]-4-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-4-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methylcarbamoyl]heptyl]-2,3-dihydroxybenzamide
CID 59289160
N-[4-[3-[[3,5-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]benzoyl]amino]propylcarbamoyl]-7-[(8-hydroxyquinoline-7-carbonyl)amino]-4-[3-[(8-hydroxyquinoline-7-carbonyl)amino]propyl]heptyl]-8-hydroxyquinoline-7-carboxamide
CID 59289192
sodium;gadolinium;bis(8-hydroxy-N-[7-[(8-hydroxyquinoline-7-carbonyl)amino]-4-[3-[(8-hydroxyquinoline-7-carbonyl)amino]propyl]-4-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methylcarbamoyl]heptyl]quinoline-7-carboxamide);manganese;methane;propane
CID 158431795
N-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
CID 140732556
methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102291539
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CID 104936500
4-[[4-[2-[3,5-bis[2-[4-[4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]oxybutylcarbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]butyl 3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 102592622
2-(2-phenoxyethoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 24549627
2-iodo-N-[4-(2-methoxyethoxy)butyl]benzamide
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CID 51075711
2-fluoro-4-hydroxy-N-[4-(2-methoxyethoxy)butyl]benzamide
CID 104929735

Frequently Asked Questions

What is the IUPAC name of tetrasodium;3-[[5-[[3,5-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]phenyl]methylcarbamoyl]-9-[(2,3-dioxidobenzoyl)amino]-5-[3-[(2,3-dioxidobenzoyl)amino]propyl]nonyl]carbamoyl]benzene-1,2-diolate;manganese(2+)?
The IUPAC name of tetrasodium;3-[[5-[[3,5-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]phenyl]methylcarbamoyl]-9-[(2,3-dioxidobenzoyl)amino]-5-[3-[(2,3-dioxidobenzoyl)amino]propyl]nonyl]carbamoyl]benzene-1,2-diolate;manganese(2+) (CID 25027925) is tetrasodium;3-[[5-[[3,5-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]phenyl]methylcarbamoyl]-9-[(2,3-dioxidobenzoyl)amino]-5-[3-[(2,3-dioxidobenzoyl)amino]propyl]nonyl]carbamoyl]benzene-1,2-diolate;manganese(2+).
What is the SMILES notation for tetrasodium;3-[[5-[[3,5-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]phenyl]methylcarbamoyl]-9-[(2,3-dioxidobenzoyl)amino]-5-[3-[(2,3-dioxidobenzoyl)amino]propyl]nonyl]carbamoyl]benzene-1,2-diolate;manganese(2+)?
The canonical SMILES for tetrasodium;3-[[5-[[3,5-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]phenyl]methylcarbamoyl]-9-[(2,3-dioxidobenzoyl)amino]-5-[3-[(2,3-dioxidobenzoyl)amino]propyl]nonyl]carbamoyl]benzene-1,2-diolate;manganese(2+) is COCCOCCOCCOc1cc(COc2cc(CNC(=O)C(CCCCNC(=O)c3cccc([O-])c3[O-])(CCCCNC(=O)c3cccc([O-])c3[O-])CCCNC(=O)c3cccc([O-])c3[O-])cc(OCc3cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c3)c2)cc(OCCOCCOCCOC)c1OCCOCCOCCOC.[Mn+2].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;3-[[5-[[3,5-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]phenyl]methylcarbamoyl]-9-[(2,3-dioxidobenzoyl)amino]-5-[3-[(2,3-dioxidobenzoyl)amino]propyl]nonyl]carbamoyl]benzene-1,2-diolate;manganese(2+)?
The InChIKey is UWLROJMJFMDIBY-UHFFFAOYSA-H. The full InChI is InChI=1S/C97H144N4O36.Mn.4Na/c1-112-27-33-118-39-45-124-51-57-130-84-65-74(66-85(131-58-52-125-46-40-119-34-28-113-2)91(84)134-61-55-128-49-43-122-37-31-116-5)71-136-76-63-73(64-77(69-76)137-72-75-67-86(132-59-53-126-47-41-120-35-29-114-3)92(135-62-56-129-50-44-123-38-32-117-6)87(68-75)133-60-54-127-48-42-121-36-30-115-4)70-101-96(111)97(23-14-26-100-95(110)80-17-13-20-83(104)90(80)107,21-7-9-24-98-93(108)78-15-11-18-81(102)88(78)105)22-8-10-25-99-94(109)79-16-12-19-82(103)89(79)106;;;;;/h11-13,15-20,63-69,102-107H,7-10,14,21-62,70-72H2,1-6H3,(H,98,108)(H,99,109)(H,100,110)(H,101,111);;;;;/q;+2;4*+1/p-6.
What are the key properties of tetrasodium;3-[[5-[[3,5-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]phenyl]methylcarbamoyl]-9-[(2,3-dioxidobenzoyl)amino]-5-[3-[(2,3-dioxidobenzoyl)amino]propyl]nonyl]carbamoyl]benzene-1,2-diolate;manganese(2+)?
tetrasodium;3-[[5-[[3,5-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]phenyl]methylcarbamoyl]-9-[(2,3-dioxidobenzoyl)amino]-5-[3-[(2,3-dioxidobenzoyl)amino]propyl]nonyl]carbamoyl]benzene-1,2-diolate;manganese(2+) has a molecular weight of 2083.06 g/mol, XLogP of -7.34, 86 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;3-[[5-[[3,5-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]phenyl]methylcarbamoyl]-9-[(2,3-dioxidobenzoyl)amino]-5-[3-[(2,3-dioxidobenzoyl)amino]propyl]nonyl]carbamoyl]benzene-1,2-diolate;manganese(2+) is sourced from PubChem (CID 25027925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).