(1S,4S,8R,9S,10R,12R)-9-hexyl-10-methyl-5-aza-7-azoniatricyclo[6.3.1.04,12]dodec-6-en-6-amine

C17H32N3+ — CID 171120685

IUPAC(1S,4S,8R,9S,10R,12R)-9-hexyl-10-methyl-5-aza-7-azoniatricyclo[6.3.1.04,12]dodec-6-en-6-amine
SMILESCCCCCC[C@@H]1[C@H]2[NH+]=C(N)N[C@H]3CC[C@@H](C[C@H]1C)[C@@H]23
InChIInChI=1S/C17H31N3/c1-3-4-5-6-7-13-11(2)10-12-8-9-14-15(12)16(13)20-17(18)19-14/h11-16H,3-10H2,1-2H3,(H3,18,19,20)/p+1/t11-,12+,13+,14+,15-,16-/m1/s1
InChIKeyWLAJCPMJVVKJFQ-FOLNQXHWSA-O
MW278.46 g/mol
LogP1.37
Rot. Bonds5

About (1S,4S,8R,9S,10R,12R)-9-hexyl-10-methyl-5-aza-7-azoniatricyclo[6.3.1.04,12]dodec-6-en-6-amine

(1S,4S,8R,9S,10R,12R)-9-hexyl-10-methyl-5-aza-7-azoniatricyclo[6.3.1.04,12]dodec-6-en-6-amine (PubChem CID 171120685) has the molecular formula C17H32N3+ and a molecular weight of 278.46 g/mol. Its IUPAC name is (1S,4S,8R,9S,10R,12R)-9-hexyl-10-methyl-5-aza-7-azoniatricyclo[6.3.1.04,12]dodec-6-en-6-amine.

Molecular Properties

Compound Name(1S,4S,8R,9S,10R,12R)-9-hexyl-10-methyl-5-aza-7-azoniatricyclo[6.3.1.04,12]dodec-6-en-6-amine
PubChem CID171120685
Molecular FormulaC17H32N3+
Molecular Weight278.46 g/mol
Exact Mass278.26
IUPAC Name(1S,4S,8R,9S,10R,12R)-9-hexyl-10-methyl-5-aza-7-azoniatricyclo[6.3.1.04,12]dodec-6-en-6-amine
SMILESCCCCCC[C@@H]1[C@H]2[NH+]=C(N)N[C@H]3CC[C@@H](C[C@H]1C)[C@@H]23
InChIInChI=1S/C17H31N3/c1-3-4-5-6-7-13-11(2)10-12-8-9-14-15(12)16(13)20-17(18)19-14/h11-16H,3-10H2,1-2H3,(H3,18,19,20)/p+1/t11-,12+,13+,14+,15-,16-/m1/s1
InChIKeyWLAJCPMJVVKJFQ-FOLNQXHWSA-O
XLogP1.37
TPSA52.02 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S,8R,9S,10R,12R)-9-hexyl-10-methyl-5-aza-7-azoniatricyclo[6.3.1.04,12]dodec-6-en-6-amine with MolForge

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Related Compounds

1,3-dimethyl-2-pentylcyclobutane
CID 91222798
2-methyl-7-pentylbicyclo[3.2.0]heptane
CID 91211624
2-decylbicyclo[1.1.0]butane
CID 123632675
4-butyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)butyl]tetracyclo[6.2.1.13,6.02,7]dodecane
CID 169052626
3,6-dimethyl-2-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-thiol
CID 135265546
1-methyl-2-pentadecylcyclopropane
CID 54385825
1-hexyl-2-methyl-5-(5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 21339600
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1,3-dipentylcyclohexane;methane;1-methyl-3-nonylcyclohexane;molecular hydrogen
CID 158750937

Frequently Asked Questions

What is the IUPAC name of (1S,4S,8R,9S,10R,12R)-9-hexyl-10-methyl-5-aza-7-azoniatricyclo[6.3.1.04,12]dodec-6-en-6-amine?
The IUPAC name of (1S,4S,8R,9S,10R,12R)-9-hexyl-10-methyl-5-aza-7-azoniatricyclo[6.3.1.04,12]dodec-6-en-6-amine (CID 171120685) is (1S,4S,8R,9S,10R,12R)-9-hexyl-10-methyl-5-aza-7-azoniatricyclo[6.3.1.04,12]dodec-6-en-6-amine.
What is the SMILES notation for (1S,4S,8R,9S,10R,12R)-9-hexyl-10-methyl-5-aza-7-azoniatricyclo[6.3.1.04,12]dodec-6-en-6-amine?
The canonical SMILES for (1S,4S,8R,9S,10R,12R)-9-hexyl-10-methyl-5-aza-7-azoniatricyclo[6.3.1.04,12]dodec-6-en-6-amine is CCCCCC[C@@H]1[C@H]2[NH+]=C(N)N[C@H]3CC[C@@H](C[C@H]1C)[C@@H]23.
What is the InChIKey of (1S,4S,8R,9S,10R,12R)-9-hexyl-10-methyl-5-aza-7-azoniatricyclo[6.3.1.04,12]dodec-6-en-6-amine?
The InChIKey is WLAJCPMJVVKJFQ-FOLNQXHWSA-O. The full InChI is InChI=1S/C17H31N3/c1-3-4-5-6-7-13-11(2)10-12-8-9-14-15(12)16(13)20-17(18)19-14/h11-16H,3-10H2,1-2H3,(H3,18,19,20)/p+1/t11-,12+,13+,14+,15-,16-/m1/s1.
What are the key properties of (1S,4S,8R,9S,10R,12R)-9-hexyl-10-methyl-5-aza-7-azoniatricyclo[6.3.1.04,12]dodec-6-en-6-amine?
(1S,4S,8R,9S,10R,12R)-9-hexyl-10-methyl-5-aza-7-azoniatricyclo[6.3.1.04,12]dodec-6-en-6-amine has a molecular weight of 278.46 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8R,9S,10R,12R)-9-hexyl-10-methyl-5-aza-7-azoniatricyclo[6.3.1.04,12]dodec-6-en-6-amine is sourced from PubChem (CID 171120685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).