(1S,2R,6R,9S,10S)-6-methyl-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile

C17H28N3+ — CID 15939909

IUPAC(1S,2R,6R,9S,10S)-6-methyl-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile
SMILESC[C@]1(C#N)CCC[C@@H]2[C@H]3C[C@@H](CN21)[C@@H]1CCCC[NH+]1C3
InChIInChI=1S/C17H27N3/c1-17(12-18)7-4-6-16-13-9-14(11-20(16)17)15-5-2-3-8-19(15)10-13/h13-16H,2-11H2,1H3/p+1/t13-,14-,15-,16+,17+/m0/s1
InChIKeyXKKGLNOYAQEDEN-SMLCLMEVSA-O
MW274.43 g/mol
LogP1.21
Rot. Bonds

About (1S,2R,6R,9S,10S)-6-methyl-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile

(1S,2R,6R,9S,10S)-6-methyl-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile (PubChem CID 15939909) has the molecular formula C17H28N3+ and a molecular weight of 274.43 g/mol. Its IUPAC name is (1S,2R,6R,9S,10S)-6-methyl-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile.

Molecular Properties

Compound Name(1S,2R,6R,9S,10S)-6-methyl-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile
PubChem CID15939909
Molecular FormulaC17H28N3+
Molecular Weight274.43 g/mol
Exact Mass274.23
IUPAC Name(1S,2R,6R,9S,10S)-6-methyl-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile
SMILESC[C@]1(C#N)CCC[C@@H]2[C@H]3C[C@@H](CN21)[C@@H]1CCCC[NH+]1C3
InChIInChI=1S/C17H27N3/c1-17(12-18)7-4-6-16-13-9-14(11-20(16)17)15-5-2-3-8-19(15)10-13/h13-16H,2-11H2,1H3/p+1/t13-,14-,15-,16+,17+/m0/s1
InChIKeyXKKGLNOYAQEDEN-SMLCLMEVSA-O
XLogP1.21
TPSA31.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,9S,10S)-6-methyl-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile?
The IUPAC name of (1S,2R,6R,9S,10S)-6-methyl-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile (CID 15939909) is (1S,2R,6R,9S,10S)-6-methyl-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile.
What is the SMILES notation for (1S,2R,6R,9S,10S)-6-methyl-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile?
The canonical SMILES for (1S,2R,6R,9S,10S)-6-methyl-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile is C[C@]1(C#N)CCC[C@@H]2[C@H]3C[C@@H](CN21)[C@@H]1CCCC[NH+]1C3.
What is the InChIKey of (1S,2R,6R,9S,10S)-6-methyl-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile?
The InChIKey is XKKGLNOYAQEDEN-SMLCLMEVSA-O. The full InChI is InChI=1S/C17H27N3/c1-17(12-18)7-4-6-16-13-9-14(11-20(16)17)15-5-2-3-8-19(15)10-13/h13-16H,2-11H2,1H3/p+1/t13-,14-,15-,16+,17+/m0/s1.
What are the key properties of (1S,2R,6R,9S,10S)-6-methyl-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile?
(1S,2R,6R,9S,10S)-6-methyl-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile has a molecular weight of 274.43 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,9S,10S)-6-methyl-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile is sourced from PubChem (CID 15939909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).