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

C21H38ClN3O2 — CID 10692335

IUPACmethyl (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
SMILESCCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3[C@H](C(=O)OC)[C@H](C)NC(=[N+]23)N1.[Cl-]
InChIInChI=1S/C21H37N3O2.ClH/c1-4-5-6-7-8-9-10-11-16-14-17-12-13-18-19(20(25)26-3)15(2)22-21(23-16)24(17)18;/h15-19H,4-14H2,1-3H3,(H,22,23);1H/t15-,16+,17-,18+,19+;/m0./s1
InChIKeyAPDSWMDKCKGOBN-BMEKHTRRSA-N
MW400.01 g/mol
LogP0.17
Rot. Bonds9

About 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

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 (PubChem CID 10692335) has the molecular formula C21H38ClN3O2 and a molecular weight of 400.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10692335
Molecular FormulaC21H38ClN3O2
Molecular Weight400.01 g/mol
Exact Mass399.27
IUPAC Namemethyl (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
SMILESCCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3[C@H](C(=O)OC)[C@H](C)NC(=[N+]23)N1.[Cl-]
InChIInChI=1S/C21H37N3O2.ClH/c1-4-5-6-7-8-9-10-11-16-14-17-12-13-18-19(20(25)26-3)15(2)22-21(23-16)24(17)18;/h15-19H,4-14H2,1-3H3,(H,22,23);1H/t15-,16+,17-,18+,19+;/m0./s1
InChIKeyAPDSWMDKCKGOBN-BMEKHTRRSA-N
XLogP0.17
TPSA53.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.01
LogP ≤ 50.17
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 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 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
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
(1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
CID 15548608
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)-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
trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate
CID 12509721
methyl (3Z)-2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate
CID 6364849
dimethyl (2R,6R)-2,6-dibutyl-4-hydroxypiperidine-3,5-dicarboxylate
CID 24773540
methyl 8-(2-octylcyclopropyl)-8-oxooctanoate
CID 543365
octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 70134324
dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate
CID 10245121
cis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate
CID 22214630

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3[C@H](C(=O)OC)[C@H](C)NC(=[N+]23)N1.[Cl-].
What is the InChIKey of 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?
The InChIKey is APDSWMDKCKGOBN-BMEKHTRRSA-N. The full InChI is InChI=1S/C21H37N3O2.ClH/c1-4-5-6-7-8-9-10-11-16-14-17-12-13-18-19(20(25)26-3)15(2)22-21(23-16)24(17)18;/h15-19H,4-14H2,1-3H3,(H,22,23);1H/t15-,16+,17-,18+,19+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 400.01 g/mol, XLogP of 0.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10692335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).