7-methyl-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 bromide

C19H13BrN2O — CID 155663132

IUPAC7-methyl-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 bromide
SMILESCc1ccc2[nH]c3c4[n+](ccc3c2c1)-c1ccccc1C4=O.[Br-]
InChIInChI=1S/C19H12N2O.BrH/c1-11-6-7-15-14(10-11)12-8-9-21-16-5-3-2-4-13(16)19(22)18(21)17(12)20-15;/h2-10H,1H3;1H
InChIKeyBLHZNNPOBAIPAQ-UHFFFAOYSA-N
MW365.23 g/mol
LogP0.45
Rot. Bonds

About 7-methyl-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 bromide

7-methyl-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 bromide (PubChem CID 155663132) has the molecular formula C19H13BrN2O and a molecular weight of 365.23 g/mol. Its IUPAC name is 7-methyl-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 bromide.

Molecular Properties

Compound Name7-methyl-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 bromide
PubChem CID155663132
Molecular FormulaC19H13BrN2O
Molecular Weight365.23 g/mol
Exact Mass364.02
IUPAC Name7-methyl-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 bromide
SMILESCc1ccc2[nH]c3c4[n+](ccc3c2c1)-c1ccccc1C4=O.[Br-]
InChIInChI=1S/C19H12N2O.BrH/c1-11-6-7-15-14(10-11)12-8-9-21-16-5-3-2-4-13(16)19(22)18(21)17(12)20-15;/h2-10H,1H3;1H
InChIKeyBLHZNNPOBAIPAQ-UHFFFAOYSA-N
XLogP0.45
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-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 bromide?
The IUPAC name of 7-methyl-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 bromide (CID 155663132) is 7-methyl-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 bromide.
What is the SMILES notation for 7-methyl-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 bromide?
The canonical SMILES for 7-methyl-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 bromide is Cc1ccc2[nH]c3c4[n+](ccc3c2c1)-c1ccccc1C4=O.[Br-].
What is the InChIKey of 7-methyl-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 bromide?
The InChIKey is BLHZNNPOBAIPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O.BrH/c1-11-6-7-15-14(10-11)12-8-9-21-16-5-3-2-4-13(16)19(22)18(21)17(12)20-15;/h2-10H,1H3;1H.
What are the key properties of 7-methyl-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 bromide?
7-methyl-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 bromide has a molecular weight of 365.23 g/mol, XLogP of 0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-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 bromide is sourced from PubChem (CID 155663132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).