6-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-20-one chloride

C18H10BrClN2O — CID 10430210

IUPAC6-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-20-one chloride
SMILESO=C1c2ccccc2-[n+]2ccc3c([nH]c4cc(Br)ccc43)c21.[Cl-]
InChIInChI=1S/C18H9BrN2O.ClH/c19-10-5-6-11-12-7-8-21-15-4-2-1-3-13(15)18(22)17(21)16(12)20-14(11)9-10;/h1-9H;1H
InChIKeyZZFIFCFCJSEIKL-UHFFFAOYSA-N
MW385.65 g/mol
LogP0.91
Rot. Bonds

About 6-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-20-one chloride

6-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-20-one chloride (PubChem CID 10430210) has the molecular formula C18H10BrClN2O and a molecular weight of 385.65 g/mol. Its IUPAC name is 6-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-20-one chloride.

Molecular Properties

Compound Name6-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-20-one chloride
PubChem CID10430210
Molecular FormulaC18H10BrClN2O
Molecular Weight385.65 g/mol
Exact Mass383.97
IUPAC Name6-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-20-one chloride
SMILESO=C1c2ccccc2-[n+]2ccc3c([nH]c4cc(Br)ccc43)c21.[Cl-]
InChIInChI=1S/C18H9BrN2O.ClH/c19-10-5-6-11-12-7-8-21-15-4-2-1-3-13(15)18(22)17(21)16(12)20-14(11)9-10;/h1-9H;1H
InChIKeyZZFIFCFCJSEIKL-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 ≤ 500385.65
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 6-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-20-one chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-20-one chloride?
The IUPAC name of 6-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-20-one chloride (CID 10430210) is 6-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-20-one chloride.
What is the SMILES notation for 6-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-20-one chloride?
The canonical SMILES for 6-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-20-one chloride is O=C1c2ccccc2-[n+]2ccc3c([nH]c4cc(Br)ccc43)c21.[Cl-].
What is the InChIKey of 6-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-20-one chloride?
The InChIKey is ZZFIFCFCJSEIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BrN2O.ClH/c19-10-5-6-11-12-7-8-21-15-4-2-1-3-13(15)18(22)17(21)16(12)20-14(11)9-10;/h1-9H;1H.
What are the key properties of 6-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-20-one chloride?
6-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-20-one chloride has a molecular weight of 385.65 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 6-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-20-one chloride is sourced from PubChem (CID 10430210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).