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)

C28H46F6N4O6 — CID 10930301

IUPAC4-[(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)
SMILESCCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3[C@H](C(=O)OCCCC[NH3+])[C@H](C)NC(=[N+]23)N1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H44N4O2.2C2HF3O2/c1-3-4-5-6-7-8-9-12-19-17-20-13-14-21-22(23(29)30-16-11-10-15-25)18(2)26-24(27-19)28(20)21;2*3-2(4,5)1(6)7/h18-22H,3-17,25H2,1-2H3,(H,26,27);2*(H,6,7)/t18-,19+,20-,21-,22+;;/m0../s1
InChIKeyUWRHHUSOBLUZSO-PJNFJVTHSA-N
MW648.69 g/mol
LogP1.16
Rot. Bonds13

About 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)

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) (PubChem CID 10930301) has the molecular formula C28H46F6N4O6 and a molecular weight of 648.69 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name4-[(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)
PubChem CID10930301
Molecular FormulaC28H46F6N4O6
Molecular Weight648.69 g/mol
Exact Mass648.33
IUPAC Name4-[(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)
SMILESCCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3[C@H](C(=O)OCCCC[NH3+])[C@H](C)NC(=[N+]23)N1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H44N4O2.2C2HF3O2/c1-3-4-5-6-7-8-9-12-19-17-20-13-14-21-22(23(29)30-16-11-10-15-25)18(2)26-24(27-19)28(20)21;2*3-2(4,5)1(6)7/h18-22H,3-17,25H2,1-2H3,(H,26,27);2*(H,6,7)/t18-,19+,20-,21-,22+;;/m0../s1
InChIKeyUWRHHUSOBLUZSO-PJNFJVTHSA-N
XLogP1.16
TPSA161.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.69
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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Related Compounds

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
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
(1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
CID 15548608
[(2S)-1-docosoxy-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate
CID 86655002
octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 70134324
dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate
CID 66938215
hexyl oxirane-2-carboxylate
CID 57150348
[(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-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101310531

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3[C@H](C(=O)OCCCC[NH3+])[C@H](C)NC(=[N+]23)N1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is UWRHHUSOBLUZSO-PJNFJVTHSA-N. The full InChI is InChI=1S/C24H44N4O2.2C2HF3O2/c1-3-4-5-6-7-8-9-12-19-17-20-13-14-21-22(23(29)30-16-11-10-15-25)18(2)26-24(27-19)28(20)21;2*3-2(4,5)1(6)7/h18-22H,3-17,25H2,1-2H3,(H,26,27);2*(H,6,7)/t18-,19+,20-,21-,22+;;/m0../s1.
What are the key properties of 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)?
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) has a molecular weight of 648.69 g/mol, XLogP of 1.16, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 10930301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).