methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium diiodide

C45H62I2N2O2 — CID 11411982

IUPACmethyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium diiodide
SMILESCCCC1(CCC)O[C@@H](C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)[C@H](C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)O1.[I-].[I-]
InChIInChI=1S/C45H62N2O2.2HI/c1-9-27-45(28-10-2)48-43(33-46(7,29-39-19-11-35(3)12-20-39)30-40-21-13-36(4)14-22-40)44(49-45)34-47(8,31-41-23-15-37(5)16-24-41)32-42-25-17-38(6)18-26-42;;/h11-26,43-44H,9-10,27-34H2,1-8H3;2*1H/q+2;;/p-2/t43-,44-;;/m0../s1
InChIKeyAFCDCBXECOLLMS-OWRGXFNZSA-L
MW916.81 g/mol
LogP4.00
Rot. Bonds16

About methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium diiodide

methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium diiodide (PubChem CID 11411982) has the molecular formula C45H62I2N2O2 and a molecular weight of 916.81 g/mol. Its IUPAC name is methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium diiodide.

Molecular Properties

Compound Namemethyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium diiodide
PubChem CID11411982
Molecular FormulaC45H62I2N2O2
Molecular Weight916.81 g/mol
Exact Mass916.29
IUPAC Namemethyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium diiodide
SMILESCCCC1(CCC)O[C@@H](C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)[C@H](C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)O1.[I-].[I-]
InChIInChI=1S/C45H62N2O2.2HI/c1-9-27-45(28-10-2)48-43(33-46(7,29-39-19-11-35(3)12-20-39)30-40-21-13-36(4)14-22-40)44(49-45)34-47(8,31-41-23-15-37(5)16-24-41)32-42-25-17-38(6)18-26-42;;/h11-26,43-44H,9-10,27-34H2,1-8H3;2*1H/q+2;;/p-2/t43-,44-;;/m0../s1
InChIKeyAFCDCBXECOLLMS-OWRGXFNZSA-L
XLogP4.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500916.81
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium diiodide?
The IUPAC name of methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium diiodide (CID 11411982) is methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium diiodide.
What is the SMILES notation for methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium diiodide?
The canonical SMILES for methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium diiodide is CCCC1(CCC)O[C@@H](C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)[C@H](C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)O1.[I-].[I-].
What is the InChIKey of methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium diiodide?
The InChIKey is AFCDCBXECOLLMS-OWRGXFNZSA-L. The full InChI is InChI=1S/C45H62N2O2.2HI/c1-9-27-45(28-10-2)48-43(33-46(7,29-39-19-11-35(3)12-20-39)30-40-21-13-36(4)14-22-40)44(49-45)34-47(8,31-41-23-15-37(5)16-24-41)32-42-25-17-38(6)18-26-42;;/h11-26,43-44H,9-10,27-34H2,1-8H3;2*1H/q+2;;/p-2/t43-,44-;;/m0../s1.
What are the key properties of methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium diiodide?
methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium diiodide has a molecular weight of 916.81 g/mol, XLogP of 4.00, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium diiodide is sourced from PubChem (CID 11411982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).