trimethyl-[2-[2-[1-(trimethylazaniumyl)propan-2-yloxycarbonyl]benzoyl]oxypropyl]azanium diiodide

C20H34I2N2O4 — CID 24833497

IUPACtrimethyl-[2-[2-[1-(trimethylazaniumyl)propan-2-yloxycarbonyl]benzoyl]oxypropyl]azanium diiodide
SMILESCC(C[N+](C)(C)C)OC(=O)c1ccccc1C(=O)OC(C)C[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C20H34N2O4.2HI/c1-15(13-21(3,4)5)25-19(23)17-11-9-10-12-18(17)20(24)26-16(2)14-22(6,7)8;;/h9-12,15-16H,13-14H2,1-8H3;2*1H/q+2;;/p-2
InChIKeySMGMMLPMKPBDOU-UHFFFAOYSA-L
MW620.31 g/mol
LogP-3.80
Rot. Bonds8

About trimethyl-[2-[2-[1-(trimethylazaniumyl)propan-2-yloxycarbonyl]benzoyl]oxypropyl]azanium diiodide

trimethyl-[2-[2-[1-(trimethylazaniumyl)propan-2-yloxycarbonyl]benzoyl]oxypropyl]azanium diiodide (PubChem CID 24833497) has the molecular formula C20H34I2N2O4 and a molecular weight of 620.31 g/mol. Its IUPAC name is trimethyl-[2-[2-[1-(trimethylazaniumyl)propan-2-yloxycarbonyl]benzoyl]oxypropyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[2-[2-[1-(trimethylazaniumyl)propan-2-yloxycarbonyl]benzoyl]oxypropyl]azanium diiodide
PubChem CID24833497
Molecular FormulaC20H34I2N2O4
Molecular Weight620.31 g/mol
Exact Mass620.06
IUPAC Nametrimethyl-[2-[2-[1-(trimethylazaniumyl)propan-2-yloxycarbonyl]benzoyl]oxypropyl]azanium diiodide
SMILESCC(C[N+](C)(C)C)OC(=O)c1ccccc1C(=O)OC(C)C[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C20H34N2O4.2HI/c1-15(13-21(3,4)5)25-19(23)17-11-9-10-12-18(17)20(24)26-16(2)14-22(6,7)8;;/h9-12,15-16H,13-14H2,1-8H3;2*1H/q+2;;/p-2
InChIKeySMGMMLPMKPBDOU-UHFFFAOYSA-L
XLogP-3.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.31
LogP ≤ 5-3.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(2S)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium
CID 846537
[(2R)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium
CID 846538
2-(1-hydroxypropan-2-yloxycarbonyl)benzoate
CID 18629865
4-methylpentan-2-yl 2-aminobenzoate
CID 61278616
bis(1-ethenoxypropan-2-yl) benzene-1,2-dicarboxylate
CID 69119506
trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium iodide
CID 44660686
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6424485
bis[(2R,4R)-4-prop-2-enoxypentan-2-yl] benzene-1,2-dicarboxylate
CID 102042816
2-(1,3-benzodioxole-5-carbonyloxy)propyl-trimethylazanium iodide
CID 44656442
bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
CID 66629183
trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide
CID 24836782
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[2-[1-(trimethylazaniumyl)propan-2-yloxycarbonyl]benzoyl]oxypropyl]azanium diiodide?
The IUPAC name of trimethyl-[2-[2-[1-(trimethylazaniumyl)propan-2-yloxycarbonyl]benzoyl]oxypropyl]azanium diiodide (CID 24833497) is trimethyl-[2-[2-[1-(trimethylazaniumyl)propan-2-yloxycarbonyl]benzoyl]oxypropyl]azanium diiodide.
What is the SMILES notation for trimethyl-[2-[2-[1-(trimethylazaniumyl)propan-2-yloxycarbonyl]benzoyl]oxypropyl]azanium diiodide?
The canonical SMILES for trimethyl-[2-[2-[1-(trimethylazaniumyl)propan-2-yloxycarbonyl]benzoyl]oxypropyl]azanium diiodide is CC(C[N+](C)(C)C)OC(=O)c1ccccc1C(=O)OC(C)C[N+](C)(C)C.[I-].[I-].
What is the InChIKey of trimethyl-[2-[2-[1-(trimethylazaniumyl)propan-2-yloxycarbonyl]benzoyl]oxypropyl]azanium diiodide?
The InChIKey is SMGMMLPMKPBDOU-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H34N2O4.2HI/c1-15(13-21(3,4)5)25-19(23)17-11-9-10-12-18(17)20(24)26-16(2)14-22(6,7)8;;/h9-12,15-16H,13-14H2,1-8H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[2-[2-[1-(trimethylazaniumyl)propan-2-yloxycarbonyl]benzoyl]oxypropyl]azanium diiodide?
trimethyl-[2-[2-[1-(trimethylazaniumyl)propan-2-yloxycarbonyl]benzoyl]oxypropyl]azanium diiodide has a molecular weight of 620.31 g/mol, XLogP of -3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[2-[1-(trimethylazaniumyl)propan-2-yloxycarbonyl]benzoyl]oxypropyl]azanium diiodide is sourced from PubChem (CID 24833497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).