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

C17H28ClN3O4 — CID 139054651

IUPAC(1S,2R,6R,9S,10S)-6-methyl-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile perchlorate
SMILESC[C@]1(C#N)CCC[C@@H]2[C@H]3C[C@@H](CN21)[C@@H]1CCCC[NH+]1C3.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H27N3.ClHO4/c1-17(12-18)7-4-6-16-13-9-14(11-20(16)17)15-5-2-3-8-19(15)10-13;2-1(3,4)5/h13-16H,2-11H2,1H3;(H,2,3,4,5)/t13-,14-,15-,16+,17+;/m0./s1
InChIKeyRTWPSBVIQJXKOX-MJIIZJFYSA-N
MW373.88 g/mol
LogP-3.55
Rot. Bonds

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

(1S,2R,6R,9S,10S)-6-methyl-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile perchlorate (PubChem CID 139054651) has the molecular formula C17H28ClN3O4 and a molecular weight of 373.88 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 perchlorate.

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 perchlorate
PubChem CID139054651
Molecular FormulaC17H28ClN3O4
Molecular Weight373.88 g/mol
Exact Mass373.18
IUPAC Name(1S,2R,6R,9S,10S)-6-methyl-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile perchlorate
SMILESC[C@]1(C#N)CCC[C@@H]2[C@H]3C[C@@H](CN21)[C@@H]1CCCC[NH+]1C3.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H27N3.ClHO4/c1-17(12-18)7-4-6-16-13-9-14(11-20(16)17)15-5-2-3-8-19(15)10-13;2-1(3,4)5/h13-16H,2-11H2,1H3;(H,2,3,4,5)/t13-,14-,15-,16+,17+;/m0./s1
InChIKeyRTWPSBVIQJXKOX-MJIIZJFYSA-N
XLogP-3.55
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 5-3.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 perchlorate?
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 perchlorate (CID 139054651) is (1S,2R,6R,9S,10S)-6-methyl-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile perchlorate.
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 perchlorate?
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 perchlorate is C[C@]1(C#N)CCC[C@@H]2[C@H]3C[C@@H](CN21)[C@@H]1CCCC[NH+]1C3.[O-][Cl+3]([O-])([O-])[O-].
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 perchlorate?
The InChIKey is RTWPSBVIQJXKOX-MJIIZJFYSA-N. The full InChI is InChI=1S/C17H27N3.ClHO4/c1-17(12-18)7-4-6-16-13-9-14(11-20(16)17)15-5-2-3-8-19(15)10-13;2-1(3,4)5/h13-16H,2-11H2,1H3;(H,2,3,4,5)/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 perchlorate?
(1S,2R,6R,9S,10S)-6-methyl-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile perchlorate has a molecular weight of 373.88 g/mol, XLogP of -3.55, 0 rotatable bonds, 1 hydrogen bond donors, and 6 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 perchlorate is sourced from PubChem (CID 139054651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).