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

C19H36N3+ — CID 10524605

IUPAC(1S,4R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
SMILESCCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](C)NC(=[N+]32)N1
InChIInChI=1S/C19H35N3/c1-3-4-5-6-7-8-9-10-16-14-18-12-11-17-13-15(2)20-19(21-16)22(17)18/h15-18H,3-14H2,1-2H3,(H,20,21)/p+1/t15-,16+,17+,18-/m0/s1
InChIKeyJDTPCMYRORPQFP-MLHJIOFPSA-O
MW306.52 g/mol
LogP3.77
Rot. Bonds8

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

(1S,4R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene (PubChem CID 10524605) has the molecular formula C19H36N3+ and a molecular weight of 306.52 g/mol. Its IUPAC name is (1S,4R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene.

Molecular Properties

Compound Name(1S,4R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
PubChem CID10524605
Molecular FormulaC19H36N3+
Molecular Weight306.52 g/mol
Exact Mass306.29
IUPAC Name(1S,4R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
SMILESCCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](C)NC(=[N+]32)N1
InChIInChI=1S/C19H35N3/c1-3-4-5-6-7-8-9-10-16-14-18-12-11-17-13-15(2)20-19(21-16)22(17)18/h15-18H,3-14H2,1-2H3,(H,20,21)/p+1/t15-,16+,17+,18-/m0/s1
InChIKeyJDTPCMYRORPQFP-MLHJIOFPSA-O
XLogP3.77
TPSA27.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
The IUPAC name of (1S,4R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene (CID 10524605) is (1S,4R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene.
What is the SMILES notation for (1S,4R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
The canonical SMILES for (1S,4R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene is CCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](C)NC(=[N+]32)N1.
What is the InChIKey of (1S,4R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
The InChIKey is JDTPCMYRORPQFP-MLHJIOFPSA-O. The full InChI is InChI=1S/C19H35N3/c1-3-4-5-6-7-8-9-10-16-14-18-12-11-17-13-15(2)20-19(21-16)22(17)18/h15-18H,3-14H2,1-2H3,(H,20,21)/p+1/t15-,16+,17+,18-/m0/s1.
What are the key properties of (1S,4R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
(1S,4R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene has a molecular weight of 306.52 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene is sourced from PubChem (CID 10524605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).