16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene-20-carboxylic acid

C19H14BrN2O3+ — CID 163172080

IUPAC16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene-20-carboxylic acid
SMILESO=C(O)C1(O)C2=c3[nH]c4ccccc4c3=CC[NH+]2c2cc(Br)ccc21
InChIInChI=1S/C19H13BrN2O3/c20-10-5-6-13-15(9-10)22-8-7-12-11-3-1-2-4-14(11)21-16(12)17(22)19(13,25)18(23)24/h1-7,9,21,25H,8H2,(H,23,24)/p+1
InChIKeyVTMZSHGZTBCLDR-UHFFFAOYSA-O
MW398.24 g/mol
LogP0.34
Rot. Bonds1

About 16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene-20-carboxylic acid

16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene-20-carboxylic acid (PubChem CID 163172080) has the molecular formula C19H14BrN2O3+ and a molecular weight of 398.24 g/mol. Its IUPAC name is 16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene-20-carboxylic acid.

Molecular Properties

Compound Name16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene-20-carboxylic acid
PubChem CID163172080
Molecular FormulaC19H14BrN2O3+
Molecular Weight398.24 g/mol
Exact Mass397.02
IUPAC Name16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene-20-carboxylic acid
SMILESO=C(O)C1(O)C2=c3[nH]c4ccccc4c3=CC[NH+]2c2cc(Br)ccc21
InChIInChI=1S/C19H13BrN2O3/c20-10-5-6-13-15(9-10)22-8-7-12-11-3-1-2-4-14(11)21-16(12)17(22)19(13,25)18(23)24/h1-7,9,21,25H,8H2,(H,23,24)/p+1
InChIKeyVTMZSHGZTBCLDR-UHFFFAOYSA-O
XLogP0.34
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene-20-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene-20-carboxylic acid?
The IUPAC name of 16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene-20-carboxylic acid (CID 163172080) is 16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene-20-carboxylic acid.
What is the SMILES notation for 16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene-20-carboxylic acid?
The canonical SMILES for 16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene-20-carboxylic acid is O=C(O)C1(O)C2=c3[nH]c4ccccc4c3=CC[NH+]2c2cc(Br)ccc21.
What is the InChIKey of 16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene-20-carboxylic acid?
The InChIKey is VTMZSHGZTBCLDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H13BrN2O3/c20-10-5-6-13-15(9-10)22-8-7-12-11-3-1-2-4-14(11)21-16(12)17(22)19(13,25)18(23)24/h1-7,9,21,25H,8H2,(H,23,24)/p+1.
What are the key properties of 16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene-20-carboxylic acid?
16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene-20-carboxylic acid has a molecular weight of 398.24 g/mol, XLogP of 0.34, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene-20-carboxylic acid is sourced from PubChem (CID 163172080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).