[5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium diiodide

C44H60I2N2O6 — CID 72784471

IUPAC[5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium diiodide
SMILESCOc1ccc(C[N+](C)(Cc2ccc(OC)cc2)CC2OC(C)(C(C)(C)C)OC2C[N+](C)(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1.[I-].[I-]
InChIInChI=1S/C44H60N2O6.2HI/c1-43(2,3)44(4)51-41(31-45(5,27-33-11-19-37(47-7)20-12-33)28-34-13-21-38(48-8)22-14-34)42(52-44)32-46(6,29-35-15-23-39(49-9)24-16-35)30-36-17-25-40(50-10)26-18-36;;/h11-26,41-42H,27-32H2,1-10H3;2*1H/q+2;;/p-2
InChIKeyMLPLPMKXZJRMFD-UHFFFAOYSA-L
MW966.78 g/mol
LogP2.27
Rot. Bonds16

About [5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium diiodide

[5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium diiodide (PubChem CID 72784471) has the molecular formula C44H60I2N2O6 and a molecular weight of 966.78 g/mol. Its IUPAC name is [5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium diiodide.

Molecular Properties

Compound Name[5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium diiodide
PubChem CID72784471
Molecular FormulaC44H60I2N2O6
Molecular Weight966.78 g/mol
Exact Mass966.25
IUPAC Name[5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium diiodide
SMILESCOc1ccc(C[N+](C)(Cc2ccc(OC)cc2)CC2OC(C)(C(C)(C)C)OC2C[N+](C)(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1.[I-].[I-]
InChIInChI=1S/C44H60N2O6.2HI/c1-43(2,3)44(4)51-41(31-45(5,27-33-11-19-37(47-7)20-12-33)28-34-13-21-38(48-8)22-14-34)42(52-44)32-46(6,29-35-15-23-39(49-9)24-16-35)30-36-17-25-40(50-10)26-18-36;;/h11-26,41-42H,27-32H2,1-10H3;2*1H/q+2;;/p-2
InChIKeyMLPLPMKXZJRMFD-UHFFFAOYSA-L
XLogP2.27
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500966.78
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(4S,5S)-5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium
CID 11286112
(4-methoxyphenyl)methyl-dimethyl-prop-2-enylazanium iodide
CID 11325061
1-methoxy-4-[4-(4-methoxyphenyl)but-2-enyl]benzene
CID 54485845
1-methoxy-4-[(2-methylpropan-2-yl)oxymethyl]benzene
CID 11206354
2-hydroxyethyl-[(4-methoxyphenyl)methyl]-methyl-tridecylazanium chloride
CID 139604133
(3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol
CID 11759144
(3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane
CID 102348878
(4R,5R)-4,5-bis[(4-methoxyphenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane
CID 101186681
(4-methoxyphenyl)(113C)methyl-trimethylsilane
CID 101034579
(4-methoxyphenyl)methyl hypobromite
CID 166766888
4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane
CID 56986398
1-(4-methoxyphenyl)-2-(2,2,5,5-tetramethyloxolan-3-yl)propan-2-amine
CID 114622286

Frequently Asked Questions

What is the IUPAC name of [5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium diiodide?
The IUPAC name of [5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium diiodide (CID 72784471) is [5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium diiodide.
What is the SMILES notation for [5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium diiodide?
The canonical SMILES for [5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium diiodide is COc1ccc(C[N+](C)(Cc2ccc(OC)cc2)CC2OC(C)(C(C)(C)C)OC2C[N+](C)(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1.[I-].[I-].
What is the InChIKey of [5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium diiodide?
The InChIKey is MLPLPMKXZJRMFD-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H60N2O6.2HI/c1-43(2,3)44(4)51-41(31-45(5,27-33-11-19-37(47-7)20-12-33)28-34-13-21-38(48-8)22-14-34)42(52-44)32-46(6,29-35-15-23-39(49-9)24-16-35)30-36-17-25-40(50-10)26-18-36;;/h11-26,41-42H,27-32H2,1-10H3;2*1H/q+2;;/p-2.
What are the key properties of [5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium diiodide?
[5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium diiodide has a molecular weight of 966.78 g/mol, XLogP of 2.27, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium diiodide is sourced from PubChem (CID 72784471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).