(1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene

C17H32N3+ — CID 15548608

IUPAC(1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
SMILESCCCC[C@@H]1C[C@@H]2CC[C@H]3C[C@@H](CCCC)NC(=[N+]23)N1
InChIInChI=1S/C17H31N3/c1-3-5-7-13-11-15-9-10-16-12-14(8-6-4-2)19-17(18-13)20(15)16/h13-16H,3-12H2,1-2H3,(H,18,19)/p+1/t13-,14-,15+,16+/m1/s1
InChIKeyYBKDGSNTJQTVEA-WCVJEAGWSA-O
MW278.46 g/mol
LogP2.99
Rot. Bonds6

About (1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene

(1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene (PubChem CID 15548608) has the molecular formula C17H32N3+ and a molecular weight of 278.46 g/mol. Its IUPAC name is (1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene.

Molecular Properties

Compound Name(1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
PubChem CID15548608
Molecular FormulaC17H32N3+
Molecular Weight278.46 g/mol
Exact Mass278.26
IUPAC Name(1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
SMILESCCCC[C@@H]1C[C@@H]2CC[C@H]3C[C@@H](CCCC)NC(=[N+]23)N1
InChIInChI=1S/C17H31N3/c1-3-5-7-13-11-15-9-10-16-12-14(8-6-4-2)19-17(18-13)20(15)16/h13-16H,3-12H2,1-2H3,(H,18,19)/p+1/t13-,14-,15+,16+/m1/s1
InChIKeyYBKDGSNTJQTVEA-WCVJEAGWSA-O
XLogP2.99
TPSA27.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4R,5R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-en-5-yl]methanol chloride
CID 11810817
methyl (1S,4R,5R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene-5-carboxylate chloride
CID 10692335
4-[(1S,4R,6S,10R)-10-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-en-6-yl]butyl acetate
CID 71614668
4-(diaminomethylideneamino)butyl (4S,5S,6R,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene-5-carboxylate
CID 134940580
[(2R)-7-[(1R,4S,6R,10S)-10-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-en-6-yl]heptan-2-yl] (1S,6R,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-4,8(12)-diene-5-carboxylate dichloride
CID 45266473
4-[(1S,4S,5R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene-5-carbonyl]oxybutylazanium;bis(2,2,2-trifluoroacetate)
CID 10930301
(2R,5R)-2,5-dipentylpyrrolidine;hydrochloride
CID 44889697
4-butyl-1-deuterioimidazolidin-2-one
CID 139901383
3-butyl-5-ethyl-2,6,8,10,11-pentazabicyclo[5.3.1]undeca-1(10),7(11),8-triene
CID 173031397
(2R,4S)-2-butyl-4-methoxypyrrolidine
CID 99994244
(2R,5S)-2,5-dipentylpyrrolidine
CID 15831903
[(2S,5S)-5-butylpyrrolidin-2-yl]methanol
CID 131230214

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
The IUPAC name of (1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene (CID 15548608) is (1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene.
What is the SMILES notation for (1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
The canonical SMILES for (1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene is CCCC[C@@H]1C[C@@H]2CC[C@H]3C[C@@H](CCCC)NC(=[N+]23)N1.
What is the InChIKey of (1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
The InChIKey is YBKDGSNTJQTVEA-WCVJEAGWSA-O. The full InChI is InChI=1S/C17H31N3/c1-3-5-7-13-11-15-9-10-16-12-14(8-6-4-2)19-17(18-13)20(15)16/h13-16H,3-12H2,1-2H3,(H,18,19)/p+1/t13-,14-,15+,16+/m1/s1.
What are the key properties of (1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
(1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene has a molecular weight of 278.46 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene is sourced from PubChem (CID 15548608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).