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

C16H28N3O2+ — CID 71614668

IUPAC4-[(1S,4R,6S,10R)-10-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-en-6-yl]butyl acetate
SMILESCC(=O)OCCCC[C@H]1C[C@H]2CC[C@H]3C[C@@H](C)NC(=[N+]23)N1
InChIInChI=1S/C16H27N3O2/c1-11-9-14-6-7-15-10-13(18-16(17-11)19(14)15)5-3-4-8-21-12(2)20/h11,13-15H,3-10H2,1-2H3,(H,17,18)/p+1/t11-,13+,14+,15-/m1/s1
InChIKeyWYRSWGILVHEHML-UQOMUDLDSA-O
MW294.42 g/mol
LogP1.36
Rot. Bonds5

About 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

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 (PubChem CID 71614668) has the molecular formula C16H28N3O2+ and a molecular weight of 294.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(1S,4R,6S,10R)-10-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-en-6-yl]butyl acetate
PubChem CID71614668
Molecular FormulaC16H28N3O2+
Molecular Weight294.42 g/mol
Exact Mass294.22
IUPAC Name4-[(1S,4R,6S,10R)-10-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-en-6-yl]butyl acetate
SMILESCC(=O)OCCCC[C@H]1C[C@H]2CC[C@H]3C[C@@H](C)NC(=[N+]23)N1
InChIInChI=1S/C16H27N3O2/c1-11-9-14-6-7-15-10-13(18-16(17-11)19(14)15)5-3-4-8-21-12(2)20/h11,13-15H,3-10H2,1-2H3,(H,17,18)/p+1/t11-,13+,14+,15-/m1/s1
InChIKeyWYRSWGILVHEHML-UQOMUDLDSA-O
XLogP1.36
TPSA53.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
CID 15548608
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
11-acetyloxyundecyl acetate
CID 87784419
6-(1,3-dioxan-2-yl)hexyl acetate
CID 13162578
5-(oxan-2-yl)pentyl acetate
CID 66871710
5-(2-oxocyclopentyl)pentyl acetate
CID 13131530
7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl acetate
CID 59748148
5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)pentyl acetate;dihydrochloride
CID 18919570
2-(3-oxocyclobutyl)ethyl acetate
CID 72736668
7-(1,3-dioxolan-2-yl)hept-4-ynyl acetate
CID 11322103
4-(3-hydroxypropoxy)butyl acetate
CID 19879655

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OCCCC[C@H]1C[C@H]2CC[C@H]3C[C@@H](C)NC(=[N+]23)N1.
What is the InChIKey of 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?
The InChIKey is WYRSWGILVHEHML-UQOMUDLDSA-O. The full InChI is InChI=1S/C16H27N3O2/c1-11-9-14-6-7-15-10-13(18-16(17-11)19(14)15)5-3-4-8-21-12(2)20/h11,13-15H,3-10H2,1-2H3,(H,17,18)/p+1/t11-,13+,14+,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 294.42 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71614668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).