3-benzyl-9-[7-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)heptyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane

C37H58N4+2 — CID 28709

IUPAC3-benzyl-9-[7-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)heptyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane
SMILESC[N+]1(CCCCCCC[N+]2(C)C3CCCC2CN(Cc2ccccc2)C3)C2CCCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C37H58N4/c1-40(34-20-14-21-35(40)29-38(28-34)26-32-16-8-6-9-17-32)24-12-4-3-5-13-25-41(2)36-22-15-23-37(41)31-39(30-36)27-33-18-10-7-11-19-33/h6-11,16-19,34-37H,3-5,12-15,20-31H2,1-2H3/q+2
InChIKeyYBOQWKAFRUSUQW-UHFFFAOYSA-N
MW558.90 g/mol
LogP6.70
Rot. Bonds12

About 3-benzyl-9-[7-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)heptyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane

3-benzyl-9-[7-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)heptyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane (PubChem CID 28709) has the molecular formula C37H58N4+2 and a molecular weight of 558.90 g/mol. Its IUPAC name is 3-benzyl-9-[7-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)heptyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-benzyl-9-[7-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)heptyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane
PubChem CID28709
Molecular FormulaC37H58N4+2
Molecular Weight558.90 g/mol
Exact Mass558.47
IUPAC Name3-benzyl-9-[7-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)heptyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane
SMILESC[N+]1(CCCCCCC[N+]2(C)C3CCCC2CN(Cc2ccccc2)C3)C2CCCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C37H58N4/c1-40(34-20-14-21-35(40)29-38(28-34)26-32-16-8-6-9-17-32)24-12-4-3-5-13-25-41(2)36-22-15-23-37(41)31-39(30-36)27-33-18-10-7-11-19-33/h6-11,16-19,34-37H,3-5,12-15,20-31H2,1-2H3/q+2
InChIKeyYBOQWKAFRUSUQW-UHFFFAOYSA-N
XLogP6.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.90
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-benzyl-9-[7-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)heptyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane with MolForge

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Related Compounds

(1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one
CID 10036798
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022
(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
CID 97176894
3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;dihydrochloride
CID 50896418
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
1-benzyl-N,N-dimethylazetidin-3-amine
CID 53414031
1-benzyl-3-methylpiperidine
CID 2794856
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-9-[7-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)heptyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane?
The IUPAC name of 3-benzyl-9-[7-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)heptyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane (CID 28709) is 3-benzyl-9-[7-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)heptyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-benzyl-9-[7-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)heptyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane?
The canonical SMILES for 3-benzyl-9-[7-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)heptyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane is C[N+]1(CCCCCCC[N+]2(C)C3CCCC2CN(Cc2ccccc2)C3)C2CCCC1CN(Cc1ccccc1)C2.
What is the InChIKey of 3-benzyl-9-[7-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)heptyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane?
The InChIKey is YBOQWKAFRUSUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N4/c1-40(34-20-14-21-35(40)29-38(28-34)26-32-16-8-6-9-17-32)24-12-4-3-5-13-25-41(2)36-22-15-23-37(41)31-39(30-36)27-33-18-10-7-11-19-33/h6-11,16-19,34-37H,3-5,12-15,20-31H2,1-2H3/q+2.
What are the key properties of 3-benzyl-9-[7-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)heptyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane?
3-benzyl-9-[7-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)heptyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane has a molecular weight of 558.90 g/mol, XLogP of 6.70, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-9-[7-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)heptyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane is sourced from PubChem (CID 28709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).