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

C11H20N3+ — CID 10612809

IUPAC(1R,4S,6R,10S)-6,10-dimethyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
SMILESC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](C)NC(=[N+]32)N1
InChIInChI=1S/C11H19N3/c1-7-5-9-3-4-10-6-8(2)13-11(12-7)14(9)10/h7-10H,3-6H2,1-2H3,(H,12,13)/p+1/t7-,8+,9+,10-
InChIKeyNMQGYKLVARCOKP-FIRGSJFUSA-O
MW194.30 g/mol
LogP0.65
Rot. Bonds

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

(1R,4S,6R,10S)-6,10-dimethyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene (PubChem CID 10612809) has the molecular formula C11H20N3+ and a molecular weight of 194.30 g/mol. Its IUPAC name is (1R,4S,6R,10S)-6,10-dimethyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene.

Molecular Properties

Compound Name(1R,4S,6R,10S)-6,10-dimethyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
PubChem CID10612809
Molecular FormulaC11H20N3+
Molecular Weight194.30 g/mol
Exact Mass194.17
IUPAC Name(1R,4S,6R,10S)-6,10-dimethyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
SMILESC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](C)NC(=[N+]32)N1
InChIInChI=1S/C11H19N3/c1-7-5-9-3-4-10-6-8(2)13-11(12-7)14(9)10/h7-10H,3-6H2,1-2H3,(H,12,13)/p+1/t7-,8+,9+,10-
InChIKeyNMQGYKLVARCOKP-FIRGSJFUSA-O
XLogP0.65
TPSA27.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,10S)-6,10-dimethyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
The IUPAC name of (1R,4S,6R,10S)-6,10-dimethyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene (CID 10612809) is (1R,4S,6R,10S)-6,10-dimethyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene.
What is the SMILES notation for (1R,4S,6R,10S)-6,10-dimethyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
The canonical SMILES for (1R,4S,6R,10S)-6,10-dimethyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene is C[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](C)NC(=[N+]32)N1.
What is the InChIKey of (1R,4S,6R,10S)-6,10-dimethyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
The InChIKey is NMQGYKLVARCOKP-FIRGSJFUSA-O. The full InChI is InChI=1S/C11H19N3/c1-7-5-9-3-4-10-6-8(2)13-11(12-7)14(9)10/h7-10H,3-6H2,1-2H3,(H,12,13)/p+1/t7-,8+,9+,10-.
What are the key properties of (1R,4S,6R,10S)-6,10-dimethyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
(1R,4S,6R,10S)-6,10-dimethyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene has a molecular weight of 194.30 g/mol, XLogP of 0.65, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R,10S)-6,10-dimethyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene is sourced from PubChem (CID 10612809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).