11-bromo-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-9(14),10,12-triene;hydrobromide

C18H23Br2N — CID 45264629

IUPAC11-bromo-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-9(14),10,12-triene;hydrobromide
SMILESBr.Brc1ccc2c(c1)C1C3CCCC3C2N2CCCCC12
InChIInChI=1S/C18H22BrN.BrH/c19-11-7-8-14-15(10-11)17-12-4-3-5-13(12)18(14)20-9-2-1-6-16(17)20;/h7-8,10,12-13,16-18H,1-6,9H2;1H
InChIKeyRHSGPGHOMITEAU-UHFFFAOYSA-N
MW413.20 g/mol
LogP5.45
Rot. Bonds

About 11-bromo-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-9(14),10,12-triene;hydrobromide

11-bromo-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-9(14),10,12-triene;hydrobromide (PubChem CID 45264629) has the molecular formula C18H23Br2N and a molecular weight of 413.20 g/mol. Its IUPAC name is 11-bromo-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-9(14),10,12-triene;hydrobromide.

Molecular Properties

Compound Name11-bromo-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-9(14),10,12-triene;hydrobromide
PubChem CID45264629
Molecular FormulaC18H23Br2N
Molecular Weight413.20 g/mol
Exact Mass411.02
IUPAC Name11-bromo-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-9(14),10,12-triene;hydrobromide
SMILESBr.Brc1ccc2c(c1)C1C3CCCC3C2N2CCCCC12
InChIInChI=1S/C18H22BrN.BrH/c19-11-7-8-14-15(10-11)17-12-4-3-5-13(12)18(14)20-9-2-1-6-16(17)20;/h7-8,10,12-13,16-18H,1-6,9H2;1H
InChIKeyRHSGPGHOMITEAU-UHFFFAOYSA-N
XLogP5.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.20
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-9(14),10,12-triene;hydrobromide?
The IUPAC name of 11-bromo-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-9(14),10,12-triene;hydrobromide (CID 45264629) is 11-bromo-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-9(14),10,12-triene;hydrobromide.
What is the SMILES notation for 11-bromo-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-9(14),10,12-triene;hydrobromide?
The canonical SMILES for 11-bromo-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-9(14),10,12-triene;hydrobromide is Br.Brc1ccc2c(c1)C1C3CCCC3C2N2CCCCC12.
What is the InChIKey of 11-bromo-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-9(14),10,12-triene;hydrobromide?
The InChIKey is RHSGPGHOMITEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN.BrH/c19-11-7-8-14-15(10-11)17-12-4-3-5-13(12)18(14)20-9-2-1-6-16(17)20;/h7-8,10,12-13,16-18H,1-6,9H2;1H.
What are the key properties of 11-bromo-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-9(14),10,12-triene;hydrobromide?
11-bromo-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-9(14),10,12-triene;hydrobromide has a molecular weight of 413.20 g/mol, XLogP of 5.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-9(14),10,12-triene;hydrobromide is sourced from PubChem (CID 45264629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).