(1R,9R,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one bromide

C15H21BrN2O — CID 5351588

IUPAC(1R,9R,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one bromide
SMILESO=c1cccc2n1C[C@H]1C[C@@H]2C[NH+]2CCCC[C@H]12.[Br-]
InChIInChI=1S/C15H20N2O.BrH/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11;/h3,5-6,11-13H,1-2,4,7-10H2;1H/t11-,12-,13-;/m1./s1
InChIKeyFJFXJZVNFFKWHQ-NLPVPVDASA-N
MW325.25 g/mol
LogP-2.59
Rot. Bonds

About (1R,9R,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one bromide

(1R,9R,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one bromide (PubChem CID 5351588) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is (1R,9R,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one bromide.

Molecular Properties

Compound Name(1R,9R,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one bromide
PubChem CID5351588
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name(1R,9R,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one bromide
SMILESO=c1cccc2n1C[C@H]1C[C@@H]2C[NH+]2CCCC[C@H]12.[Br-]
InChIInChI=1S/C15H20N2O.BrH/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11;/h3,5-6,11-13H,1-2,4,7-10H2;1H/t11-,12-,13-;/m1./s1
InChIKeyFJFXJZVNFFKWHQ-NLPVPVDASA-N
XLogP-2.59
TPSA26.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 5-2.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one bromide?
The IUPAC name of (1R,9R,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one bromide (CID 5351588) is (1R,9R,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one bromide.
What is the SMILES notation for (1R,9R,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one bromide?
The canonical SMILES for (1R,9R,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one bromide is O=c1cccc2n1C[C@H]1C[C@@H]2C[NH+]2CCCC[C@H]12.[Br-].
What is the InChIKey of (1R,9R,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one bromide?
The InChIKey is FJFXJZVNFFKWHQ-NLPVPVDASA-N. The full InChI is InChI=1S/C15H20N2O.BrH/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11;/h3,5-6,11-13H,1-2,4,7-10H2;1H/t11-,12-,13-;/m1./s1.
What are the key properties of (1R,9R,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one bromide?
(1R,9R,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one bromide has a molecular weight of 325.25 g/mol, XLogP of -2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one bromide is sourced from PubChem (CID 5351588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).