16-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one bromide

C18H10Br2N2O — CID 24770253

IUPAC16-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one bromide
SMILESO=C1c2ccc(Br)cc2-[n+]2ccc3c([nH]c4ccccc43)c21.[Br-]
InChIInChI=1S/C18H9BrN2O.BrH/c19-10-5-6-13-15(9-10)21-8-7-12-11-3-1-2-4-14(11)20-16(12)17(21)18(13)22;/h1-9H;1H
InChIKeyHLUCXLJHWCMZIV-UHFFFAOYSA-N
MW430.10 g/mol
LogP0.91
Rot. Bonds

About 16-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one bromide

16-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one bromide (PubChem CID 24770253) has the molecular formula C18H10Br2N2O and a molecular weight of 430.10 g/mol. Its IUPAC name is 16-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one bromide.

Molecular Properties

Compound Name16-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one bromide
PubChem CID24770253
Molecular FormulaC18H10Br2N2O
Molecular Weight430.10 g/mol
Exact Mass427.92
IUPAC Name16-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one bromide
SMILESO=C1c2ccc(Br)cc2-[n+]2ccc3c([nH]c4ccccc43)c21.[Br-]
InChIInChI=1S/C18H9BrN2O.BrH/c19-10-5-6-13-15(9-10)21-8-7-12-11-3-1-2-4-14(11)20-16(12)17(21)18(13)22;/h1-9H;1H
InChIKeyHLUCXLJHWCMZIV-UHFFFAOYSA-N
XLogP0.91
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.10
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 16-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one bromide with MolForge

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Related Compounds

1-[(20S)-16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-yl]propan-2-one
CID 57393871
9H-carbazole;3,6-dibromo-9H-carbazole
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CID 155137725
1-[3-(4-bromophenyl)-5-(9H-carbazol-1-yl)phenyl]-9H-carbazole
CID 67532426
17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
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CID 89336176
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Frequently Asked Questions

What is the IUPAC name of 16-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one bromide?
The IUPAC name of 16-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one bromide (CID 24770253) is 16-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one bromide.
What is the SMILES notation for 16-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one bromide?
The canonical SMILES for 16-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one bromide is O=C1c2ccc(Br)cc2-[n+]2ccc3c([nH]c4ccccc43)c21.[Br-].
What is the InChIKey of 16-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one bromide?
The InChIKey is HLUCXLJHWCMZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BrN2O.BrH/c19-10-5-6-13-15(9-10)21-8-7-12-11-3-1-2-4-14(11)20-16(12)17(21)18(13)22;/h1-9H;1H.
What are the key properties of 16-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one bromide?
16-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one bromide has a molecular weight of 430.10 g/mol, XLogP of 0.91, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one bromide is sourced from PubChem (CID 24770253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).