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

C24H34N2O2+2 — CID 101434309

IUPAC[(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium
SMILESC[N+](C)(Cc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C24H34N2O2/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/q+2/t21-,22-,23+,24+/m0/s1
InChIKeyJAHLRHCCQCRCOP-CJRSTVEYSA-N
MW382.55 g/mol
LogP3.07
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

[(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium (PubChem CID 101434309) has the molecular formula C24H34N2O2+2 and a molecular weight of 382.55 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.

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
PubChem CID101434309
Molecular FormulaC24H34N2O2+2
Molecular Weight382.55 g/mol
Exact Mass382.26
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
SMILESC[N+](C)(Cc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C24H34N2O2/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/q+2/t21-,22-,23+,24+/m0/s1
InChIKeyJAHLRHCCQCRCOP-CJRSTVEYSA-N
XLogP3.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 with MolForge

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Related Compounds

(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol
CID 28961248
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
(3R,6R,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-ol
CID 70311629
2-Furanmethanamine, tetrahydro-N,N-bis(phenylmethyl)-, (2R)-
CID 155675176
(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
(3aR,4R,6aS)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(phenylselanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 16752204
[(3S,3aR,6R,6aS)-6-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium
CID 101850750
(3S,5R,6S,7aR)-6-methoxy-3,5-diphenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
CID 102482057
7,16-Dibenzyl-4,7,10,13tetraoxa-7,16-diazacyclooctadecane
CID 129836915

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?
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 (CID 101434309) is [(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium.
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?
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 is C[N+](C)(Cc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2[N+](C)(C)Cc1ccccc1.
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?
The InChIKey is JAHLRHCCQCRCOP-CJRSTVEYSA-N. The full InChI is InChI=1S/C24H34N2O2/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/q+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?
[(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium has a molecular weight of 382.55 g/mol, XLogP of 3.07, 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 is sourced from PubChem (CID 101434309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).