[2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide

C26H40I2N4O4 — CID 24833286

IUPAC[2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide
SMILESCC(c1cccc([N+](C)(C)C)c1OC(=O)N(C)C)c1cccc([N+](C)(C)C)c1OC(=O)N(C)C.[I-].[I-]
InChIInChI=1S/C26H40N4O4.2HI/c1-18(19-14-12-16-21(29(6,7)8)23(19)33-25(31)27(2)3)20-15-13-17-22(30(9,10)11)24(20)34-26(32)28(4)5;;/h12-18H,1-11H3;2*1H/q+2;;/p-2
InChIKeyGVYSIFNHWNUHSF-UHFFFAOYSA-L
MW726.44 g/mol
LogP-1.64
Rot. Bonds6

About [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide

[2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide (PubChem CID 24833286) has the molecular formula C26H40I2N4O4 and a molecular weight of 726.44 g/mol. Its IUPAC name is [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide.

Molecular Properties

Compound Name[2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide
PubChem CID24833286
Molecular FormulaC26H40I2N4O4
Molecular Weight726.44 g/mol
Exact Mass726.11
IUPAC Name[2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide
SMILESCC(c1cccc([N+](C)(C)C)c1OC(=O)N(C)C)c1cccc([N+](C)(C)C)c1OC(=O)N(C)C.[I-].[I-]
InChIInChI=1S/C26H40N4O4.2HI/c1-18(19-14-12-16-21(29(6,7)8)23(19)33-25(31)27(2)3)20-15-13-17-22(30(9,10)11)24(20)34-26(32)28(4)5;;/h12-18H,1-11H3;2*1H/q+2;;/p-2
InChIKeyGVYSIFNHWNUHSF-UHFFFAOYSA-L
XLogP-1.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.44
LogP ≤ 5-1.64
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

Ammonium, (5-tert-butyl-2-hydroxyphenyl)trimethyl-, iodide, dimethylcarbamate (ester)
CID 46011
Ammonium, ((2-hydroxy-5-isopropyl)phenyl)trimethyl-, iodide, dimethylcarbamate
CID 46596
Ammonium, (2-hydroxy-3-tolyl)trimethyl-, iodide, dimethylcarbamate
CID 46970
Ammonium, (6-hydroxythymyl)trimethyl-, iodide, dimethylcarbamate
CID 47032
Ammonium, ((2-hydroxy-5-pentyl)phenyl)trimethyl-, iodide, dimethylcarbamate
CID 47271
Ammonium, (4-hydroxy-m-cumenyl)trimethyl-, iodide, dimethylcarbamate
CID 45959
Ammonium, (6-hydroxythymyl)trimethyl-, iodide, 1-piperidinecarboxylate
CID 47036
Ammonium, (2-hydroxy-3-methylphenyl)trimethyl-, bromide, dimethylcarbamate (ester)
CID 48827
Ammonium, (5-ethyl-2-hydroxyphenyl)trimethyl-, iodide, dimethylcarbamate (ester)
CID 59518
Ammonium, ((4-hydroxy-2-cyclopentyl)phenyl)trimethyl-, iodide, 1-piperidinecarboxylate
CID 116100
2-(Dimethylamino)-4-isopropylphenyl dimethylcarbamate hydrochloride
CID 16206585
2-(Dimethylamino)-4-t-pentylphenyl dimethylcarbamate hydrochloride
CID 16206589

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide?
The IUPAC name of [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide (CID 24833286) is [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide.
What is the SMILES notation for [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide?
The canonical SMILES for [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide is CC(c1cccc([N+](C)(C)C)c1OC(=O)N(C)C)c1cccc([N+](C)(C)C)c1OC(=O)N(C)C.[I-].[I-].
What is the InChIKey of [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide?
The InChIKey is GVYSIFNHWNUHSF-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H40N4O4.2HI/c1-18(19-14-12-16-21(29(6,7)8)23(19)33-25(31)27(2)3)20-15-13-17-22(30(9,10)11)24(20)34-26(32)28(4)5;;/h12-18H,1-11H3;2*1H/q+2;;/p-2.
What are the key properties of [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide?
[2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide has a molecular weight of 726.44 g/mol, XLogP of -1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide is sourced from PubChem (CID 24833286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).