[(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

C20H38ClN3O — CID 11810817

IUPAC[(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
SMILESCCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3[C@H](CO)[C@H](C)NC(=[N+]23)N1.[Cl-]
InChIInChI=1S/C20H37N3O.ClH/c1-3-4-5-6-7-8-9-10-16-13-17-11-12-19-18(14-24)15(2)21-20(22-16)23(17)19;/h15-19,24H,3-14H2,1-2H3,(H,21,22);1H/t15-,16+,17-,18+,19+;/m0./s1
InChIKeyODJRSGFEBBVGGS-BMEKHTRRSA-N
MW372.00 g/mol
LogP-0.01
Rot. Bonds9

About [(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

[(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 (PubChem CID 11810817) has the molecular formula C20H38ClN3O and a molecular weight of 372.00 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11810817
Molecular FormulaC20H38ClN3O
Molecular Weight372.00 g/mol
Exact Mass371.27
IUPAC Name[(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
SMILESCCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3[C@H](CO)[C@H](C)NC(=[N+]23)N1.[Cl-]
InChIInChI=1S/C20H37N3O.ClH/c1-3-4-5-6-7-8-9-10-16-13-17-11-12-19-18(14-24)15(2)21-20(22-16)23(17)19;/h15-19,24H,3-14H2,1-2H3,(H,21,22);1H/t15-,16+,17-,18+,19+;/m0./s1
InChIKeyODJRSGFEBBVGGS-BMEKHTRRSA-N
XLogP-0.01
TPSA47.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.00
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(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
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)-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,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
(2R,5R)-2,5-dipentylpyrrolidine;hydrochloride
CID 44889697
(2S,5R)-2-hexyl-5-nonylpyrrolidine
CID 163001890
(2S,5R)-2-methyl-5-pentadecylpyrrolidine
CID 15722672
(2S,5S)-2-methyl-5-nonylpyrrolidine
CID 15722669
(2S,6R)-2-methyl-6-pentadecylpiperidine;hydrochloride
CID 24774422
(2S,6R)-2-methyl-6-tridecylpiperidine;hydrochloride
CID 24773513

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3[C@H](CO)[C@H](C)NC(=[N+]23)N1.[Cl-].
What is the InChIKey of [(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?
The InChIKey is ODJRSGFEBBVGGS-BMEKHTRRSA-N. The full InChI is InChI=1S/C20H37N3O.ClH/c1-3-4-5-6-7-8-9-10-16-13-17-11-12-19-18(14-24)15(2)21-20(22-16)23(17)19;/h15-19,24H,3-14H2,1-2H3,(H,21,22);1H/t15-,16+,17-,18+,19+;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 372.00 g/mol, XLogP of -0.01, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11810817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).