[(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium;diiodide;hydrate

C24H36I2N2O3 — CID 139039134

IUPAC[(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium;diiodide;hydrate
SMILESC[N+](C)(Cc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2[N+](C)(C)Cc1ccccc1.O.[I-].[I-]
InChIInChI=1S/C24H34N2O2.2HI.H2O/c1-25(2,15-19-11-7-5-8-12-19)21-17-27-24-22(18-28-23(21)24)26(3,4)16-20-13-9-6-10-14-20;;;/h5-14,21-24H,15-18H2,1-4H3;2*1H;1H2/q+2;;;/p-2/t21-,22-,23+,24+;;;/m0.../s1
InChIKeyZZWDHVDJXNQUPD-KHTUEHMCSA-L
MW654.37 g/mol
LogP-3.74
Rot. Bonds6

About [(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium;diiodide;hydrate

[(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium;diiodide;hydrate (PubChem CID 139039134) has the molecular formula C24H36I2N2O3 and a molecular weight of 654.37 g/mol. Its IUPAC name is [(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium;diiodide;hydrate.

Molecular Properties

Compound Name[(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium;diiodide;hydrate
PubChem CID139039134
Molecular FormulaC24H36I2N2O3
Molecular Weight654.37 g/mol
Exact Mass654.08
IUPAC Name[(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium;diiodide;hydrate
SMILESC[N+](C)(Cc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2[N+](C)(C)Cc1ccccc1.O.[I-].[I-]
InChIInChI=1S/C24H34N2O2.2HI.H2O/c1-25(2,15-19-11-7-5-8-12-19)21-17-27-24-22(18-28-23(21)24)26(3,4)16-20-13-9-6-10-14-20;;;/h5-14,21-24H,15-18H2,1-4H3;2*1H;1H2/q+2;;;/p-2/t21-,22-,23+,24+;;;/m0.../s1
InChIKeyZZWDHVDJXNQUPD-KHTUEHMCSA-L
XLogP-3.74
TPSA49.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.37
LogP ≤ 5-3.74
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'}

Analyze [(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium;diiodide;hydrate with MolForge

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Related Compounds

L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-(methyl(phenylmethyl)amino)-, 5-nitrate, monohydrochloride
CID 3067641
(3S,3aR,6S,6aR)-N3,N6-Dibenzylhexahydrofuro[3,2-b]furan-3,6-diamine
CID 68107460
(2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-3-(1-methoxypropa-1,2-dienyl)oxolan-3-ol
CID 11111672
(1S)-N,N-dibenzyl-1-[(5S,6S)-4-methoxy-1,7-dioxaspiro[4.4]non-3-en-6-yl]ethanamine
CID 11111673
(2R,5R)-1-[[2-[[2-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]diselanyl]phenyl]methyl]-2,5-bis(methoxymethyl)pyrrolidine
CID 15398114
[(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium
CID 101434309
[(3S,3aR,6R,6aS)-6-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium
CID 101850750
[(3S,3aR,6S,6aS)-3-[benzyl(methyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 3067642
(3S,6S)-3-N,6-N-dibenzyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
CID 57852890
(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N,N-dibenzylethanamine
CID 69726978
(3S,3aR,6S,6aR)-N-benzyl-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-amine
CID 70367453
(3aR,6S,6aR)-3-N,6-N-dibenzyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
CID 70367454

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium;diiodide;hydrate?
The IUPAC name of [(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium;diiodide;hydrate (CID 139039134) is [(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium;diiodide;hydrate.
What is the SMILES notation for [(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium;diiodide;hydrate?
The canonical SMILES for [(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium;diiodide;hydrate is C[N+](C)(Cc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2[N+](C)(C)Cc1ccccc1.O.[I-].[I-].
What is the InChIKey of [(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium;diiodide;hydrate?
The InChIKey is ZZWDHVDJXNQUPD-KHTUEHMCSA-L. The full InChI is InChI=1S/C24H34N2O2.2HI.H2O/c1-25(2,15-19-11-7-5-8-12-19)21-17-27-24-22(18-28-23(21)24)26(3,4)16-20-13-9-6-10-14-20;;;/h5-14,21-24H,15-18H2,1-4H3;2*1H;1H2/q+2;;;/p-2/t21-,22-,23+,24+;;;/m0.../s1.
What are the key properties of [(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium;diiodide;hydrate?
[(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium;diiodide;hydrate has a molecular weight of 654.37 g/mol, XLogP of -3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium;diiodide;hydrate is sourced from PubChem (CID 139039134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).