(1R,13S)-13-methyl-6-aza-2-azoniatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-4-one

C16H21N2O+ — CID 7802799

IUPAC(1R,13S)-13-methyl-6-aza-2-azoniatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-4-one
SMILESC[C@@]12CCCC[C@]13[NH2+]CC(=O)CN3c1ccccc12
InChIInChI=1S/C16H20N2O/c1-15-8-4-5-9-16(15)17-10-12(19)11-18(16)14-7-3-2-6-13(14)15/h2-3,6-7,17H,4-5,8-11H2,1H3/p+1/t15-,16+/m0/s1
InChIKeySXQNKZHHKLZKOF-JKSUJKDBSA-O
MW257.36 g/mol
LogP1.18
Rot. Bonds

About (1R,13S)-13-methyl-6-aza-2-azoniatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-4-one

(1R,13S)-13-methyl-6-aza-2-azoniatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-4-one (PubChem CID 7802799) has the molecular formula C16H21N2O+ and a molecular weight of 257.36 g/mol. Its IUPAC name is (1R,13S)-13-methyl-6-aza-2-azoniatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-4-one.

Molecular Properties

Compound Name(1R,13S)-13-methyl-6-aza-2-azoniatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-4-one
PubChem CID7802799
Molecular FormulaC16H21N2O+
Molecular Weight257.36 g/mol
Exact Mass257.16
IUPAC Name(1R,13S)-13-methyl-6-aza-2-azoniatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-4-one
SMILESC[C@@]12CCCC[C@]13[NH2+]CC(=O)CN3c1ccccc12
InChIInChI=1S/C16H20N2O/c1-15-8-4-5-9-16(15)17-10-12(19)11-18(16)14-7-3-2-6-13(14)15/h2-3,6-7,17H,4-5,8-11H2,1H3/p+1/t15-,16+/m0/s1
InChIKeySXQNKZHHKLZKOF-JKSUJKDBSA-O
XLogP1.18
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,13S)-13-methyl-6-aza-2-azoniatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-4-one?
The IUPAC name of (1R,13S)-13-methyl-6-aza-2-azoniatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-4-one (CID 7802799) is (1R,13S)-13-methyl-6-aza-2-azoniatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-4-one.
What is the SMILES notation for (1R,13S)-13-methyl-6-aza-2-azoniatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-4-one?
The canonical SMILES for (1R,13S)-13-methyl-6-aza-2-azoniatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-4-one is C[C@@]12CCCC[C@]13[NH2+]CC(=O)CN3c1ccccc12.
What is the InChIKey of (1R,13S)-13-methyl-6-aza-2-azoniatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-4-one?
The InChIKey is SXQNKZHHKLZKOF-JKSUJKDBSA-O. The full InChI is InChI=1S/C16H20N2O/c1-15-8-4-5-9-16(15)17-10-12(19)11-18(16)14-7-3-2-6-13(14)15/h2-3,6-7,17H,4-5,8-11H2,1H3/p+1/t15-,16+/m0/s1.
What are the key properties of (1R,13S)-13-methyl-6-aza-2-azoniatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-4-one?
(1R,13S)-13-methyl-6-aza-2-azoniatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-4-one has a molecular weight of 257.36 g/mol, XLogP of 1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13S)-13-methyl-6-aza-2-azoniatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-4-one is sourced from PubChem (CID 7802799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).