[(3aS,7aS)-1,3-dibenzyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-dimethylazanium

C23H30N3+ — CID 10596155

IUPAC[(3aS,7aS)-1,3-dibenzyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-dimethylazanium
SMILESC[N+](C)=C1N(Cc2ccccc2)[C@H]2CCCC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C23H30N3/c1-24(2)23-25(17-19-11-5-3-6-12-19)21-15-9-10-16-22(21)26(23)18-20-13-7-4-8-14-20/h3-8,11-14,21-22H,9-10,15-18H2,1-2H3/q+1/t21-,22-/m0/s1
InChIKeyOCTPLZABCBEYGI-VXKWHMMOSA-N
MW348.51 g/mol
LogP3.94
Rot. Bonds4

About [(3aS,7aS)-1,3-dibenzyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-dimethylazanium

[(3aS,7aS)-1,3-dibenzyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-dimethylazanium (PubChem CID 10596155) has the molecular formula C23H30N3+ and a molecular weight of 348.51 g/mol. Its IUPAC name is [(3aS,7aS)-1,3-dibenzyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[(3aS,7aS)-1,3-dibenzyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-dimethylazanium
PubChem CID10596155
Molecular FormulaC23H30N3+
Molecular Weight348.51 g/mol
Exact Mass348.24
IUPAC Name[(3aS,7aS)-1,3-dibenzyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-dimethylazanium
SMILESC[N+](C)=C1N(Cc2ccccc2)[C@H]2CCCC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C23H30N3/c1-24(2)23-25(17-19-11-5-3-6-12-19)21-15-9-10-16-22(21)26(23)18-20-13-7-4-8-14-20/h3-8,11-14,21-22H,9-10,15-18H2,1-2H3/q+1/t21-,22-/m0/s1
InChIKeyOCTPLZABCBEYGI-VXKWHMMOSA-N
XLogP3.94
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 14190975
1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one
CID 71490768
9-benzyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
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CID 140573272
CID 140573272
(3R,3aS,7aR)-1-benzyl-3-chloro-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 102256466
(4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one
CID 102209940
1-benzyl-4,4-diethoxy-2,3,4a,5,6,7,8,8a-octahydroquinoline
CID 66580403
1-benzyl-2-fluoropiperidine
CID 54431864
(1-benzyl-7-trimethylsilylazepan-2-yl)-trimethylsilane
CID 101036609
(2R)-1-benzylpiperidin-2-amine
CID 97050484
1-(1-benzyl-2-methylpyrrolidin-3-yl)pyrrole
CID 130559023

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-1,3-dibenzyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-dimethylazanium?
The IUPAC name of [(3aS,7aS)-1,3-dibenzyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-dimethylazanium (CID 10596155) is [(3aS,7aS)-1,3-dibenzyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-dimethylazanium.
What is the SMILES notation for [(3aS,7aS)-1,3-dibenzyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-dimethylazanium?
The canonical SMILES for [(3aS,7aS)-1,3-dibenzyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-dimethylazanium is C[N+](C)=C1N(Cc2ccccc2)[C@H]2CCCC[C@@H]2N1Cc1ccccc1.
What is the InChIKey of [(3aS,7aS)-1,3-dibenzyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-dimethylazanium?
The InChIKey is OCTPLZABCBEYGI-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H30N3/c1-24(2)23-25(17-19-11-5-3-6-12-19)21-15-9-10-16-22(21)26(23)18-20-13-7-4-8-14-20/h3-8,11-14,21-22H,9-10,15-18H2,1-2H3/q+1/t21-,22-/m0/s1.
What are the key properties of [(3aS,7aS)-1,3-dibenzyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-dimethylazanium?
[(3aS,7aS)-1,3-dibenzyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-dimethylazanium has a molecular weight of 348.51 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-1,3-dibenzyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-dimethylazanium is sourced from PubChem (CID 10596155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).