dimethyl 5-[4-[4-[1-[[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]diazenyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butoxy]benzene-1,3-dicarboxylate

C48H45N6O5+3 — CID 53469170

IUPACdimethyl 5-[4-[4-[1-[[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]diazenyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCCCC[n+]2ccc(-c3cc[n+](Cc4ccc(/N=N/c5ccc(C[n+]6ccc(-c7ccncc7)cc6)cc5)cc4)cc3)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C48H45N6O5/c1-57-47(55)42-31-43(48(56)58-2)33-46(32-42)59-30-4-3-23-52-24-15-40(16-25-52)41-19-28-54(29-20-41)35-37-7-11-45(12-8-37)51-50-44-9-5-36(6-10-44)34-53-26-17-39(18-27-53)38-13-21-49-22-14-38/h5-22,24-29,31-33H,3-4,23,30,34-35H2,1-2H3/q+3/b51-50+
InChIKeyRDGSBCOWLMKNDS-VPWQGRENSA-N
MW785.93 g/mol
LogP8.22
Rot. Bonds16

About dimethyl 5-[4-[4-[1-[[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]diazenyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butoxy]benzene-1,3-dicarboxylate

dimethyl 5-[4-[4-[1-[[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]diazenyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butoxy]benzene-1,3-dicarboxylate (PubChem CID 53469170) has the molecular formula C48H45N6O5+3 and a molecular weight of 785.93 g/mol. Its IUPAC name is dimethyl 5-[4-[4-[1-[[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]diazenyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butoxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[4-[4-[1-[[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]diazenyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butoxy]benzene-1,3-dicarboxylate
PubChem CID53469170
Molecular FormulaC48H45N6O5+3
Molecular Weight785.93 g/mol
Exact Mass785.34
IUPAC Namedimethyl 5-[4-[4-[1-[[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]diazenyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCCCC[n+]2ccc(-c3cc[n+](Cc4ccc(/N=N/c5ccc(C[n+]6ccc(-c7ccncc7)cc6)cc5)cc4)cc3)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C48H45N6O5/c1-57-47(55)42-31-43(48(56)58-2)33-46(32-42)59-30-4-3-23-52-24-15-40(16-25-52)41-19-28-54(29-20-41)35-37-7-11-45(12-8-37)51-50-44-9-5-36(6-10-44)34-53-26-17-39(18-27-53)38-13-21-49-22-14-38/h5-22,24-29,31-33H,3-4,23,30,34-35H2,1-2H3/q+3/b51-50+
InChIKeyRDGSBCOWLMKNDS-VPWQGRENSA-N
XLogP8.22
TPSA111.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.93
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze dimethyl 5-[4-[4-[1-[[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]diazenyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butoxy]benzene-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[4-[4-[1-[[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]diazenyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butoxy]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[4-[4-[1-[[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]diazenyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butoxy]benzene-1,3-dicarboxylate (CID 53469170) is dimethyl 5-[4-[4-[1-[[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]diazenyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butoxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[4-[4-[1-[[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]diazenyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butoxy]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[4-[4-[1-[[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]diazenyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butoxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(OCCCC[n+]2ccc(-c3cc[n+](Cc4ccc(/N=N/c5ccc(C[n+]6ccc(-c7ccncc7)cc6)cc5)cc4)cc3)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[4-[4-[1-[[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]diazenyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butoxy]benzene-1,3-dicarboxylate?
The InChIKey is RDGSBCOWLMKNDS-VPWQGRENSA-N. The full InChI is InChI=1S/C48H45N6O5/c1-57-47(55)42-31-43(48(56)58-2)33-46(32-42)59-30-4-3-23-52-24-15-40(16-25-52)41-19-28-54(29-20-41)35-37-7-11-45(12-8-37)51-50-44-9-5-36(6-10-44)34-53-26-17-39(18-27-53)38-13-21-49-22-14-38/h5-22,24-29,31-33H,3-4,23,30,34-35H2,1-2H3/q+3/b51-50+.
What are the key properties of dimethyl 5-[4-[4-[1-[[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]diazenyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butoxy]benzene-1,3-dicarboxylate?
dimethyl 5-[4-[4-[1-[[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]diazenyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butoxy]benzene-1,3-dicarboxylate has a molecular weight of 785.93 g/mol, XLogP of 8.22, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[4-[4-[1-[[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]diazenyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 53469170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).