(1S,4S,10R,12R)-9-ethyl-10-propyl-7-aza-5-azoniatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine

C15H26N3+ — CID 102367596

IUPAC(1S,4S,10R,12R)-9-ethyl-10-propyl-7-aza-5-azoniatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine
SMILESCCC[C@@H]1C[C@@H]2CC[C@@H]3[NH+]=C(N)NC(=C1CC)[C@H]23
InChIInChI=1S/C15H25N3/c1-3-5-9-8-10-6-7-12-13(10)14(11(9)4-2)18-15(16)17-12/h9-10,12-13H,3-8H2,1-2H3,(H3,16,17,18)/p+1/t9-,10+,12+,13-/m1/s1
InChIKeyCEMGHQSRVMICPV-RSLMWUCJSA-O
MW248.39 g/mol
LogP0.86
Rot. Bonds3

About (1S,4S,10R,12R)-9-ethyl-10-propyl-7-aza-5-azoniatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine

(1S,4S,10R,12R)-9-ethyl-10-propyl-7-aza-5-azoniatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine (PubChem CID 102367596) has the molecular formula C15H26N3+ and a molecular weight of 248.39 g/mol. Its IUPAC name is (1S,4S,10R,12R)-9-ethyl-10-propyl-7-aza-5-azoniatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine.

Molecular Properties

Compound Name(1S,4S,10R,12R)-9-ethyl-10-propyl-7-aza-5-azoniatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine
PubChem CID102367596
Molecular FormulaC15H26N3+
Molecular Weight248.39 g/mol
Exact Mass248.21
IUPAC Name(1S,4S,10R,12R)-9-ethyl-10-propyl-7-aza-5-azoniatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine
SMILESCCC[C@@H]1C[C@@H]2CC[C@@H]3[NH+]=C(N)NC(=C1CC)[C@H]23
InChIInChI=1S/C15H25N3/c1-3-5-9-8-10-6-7-12-13(10)14(11(9)4-2)18-15(16)17-12/h9-10,12-13H,3-8H2,1-2H3,(H3,16,17,18)/p+1/t9-,10+,12+,13-/m1/s1
InChIKeyCEMGHQSRVMICPV-RSLMWUCJSA-O
XLogP0.86
TPSA52.02 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,10R,12R)-9-ethyl-10-propyl-7-aza-5-azoniatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine?
The IUPAC name of (1S,4S,10R,12R)-9-ethyl-10-propyl-7-aza-5-azoniatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine (CID 102367596) is (1S,4S,10R,12R)-9-ethyl-10-propyl-7-aza-5-azoniatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine.
What is the SMILES notation for (1S,4S,10R,12R)-9-ethyl-10-propyl-7-aza-5-azoniatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine?
The canonical SMILES for (1S,4S,10R,12R)-9-ethyl-10-propyl-7-aza-5-azoniatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine is CCC[C@@H]1C[C@@H]2CC[C@@H]3[NH+]=C(N)NC(=C1CC)[C@H]23.
What is the InChIKey of (1S,4S,10R,12R)-9-ethyl-10-propyl-7-aza-5-azoniatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine?
The InChIKey is CEMGHQSRVMICPV-RSLMWUCJSA-O. The full InChI is InChI=1S/C15H25N3/c1-3-5-9-8-10-6-7-12-13(10)14(11(9)4-2)18-15(16)17-12/h9-10,12-13H,3-8H2,1-2H3,(H3,16,17,18)/p+1/t9-,10+,12+,13-/m1/s1.
What are the key properties of (1S,4S,10R,12R)-9-ethyl-10-propyl-7-aza-5-azoniatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine?
(1S,4S,10R,12R)-9-ethyl-10-propyl-7-aza-5-azoniatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine has a molecular weight of 248.39 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,10R,12R)-9-ethyl-10-propyl-7-aza-5-azoniatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine is sourced from PubChem (CID 102367596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).