(14S,18S)-18-benzyl-5-phenyl-12-aza-4,18-diazoniapentacyclo[10.6.0.01,4.06,11.014,18]octadeca-4,6,8,10-tetraen-13-one

C28H27N3O+2 — CID 162268235

IUPAC(14S,18S)-18-benzyl-5-phenyl-12-aza-4,18-diazoniapentacyclo[10.6.0.01,4.06,11.014,18]octadeca-4,6,8,10-tetraen-13-one
SMILESO=C1[C@@H]2CCC[N@@+]2(Cc2ccccc2)C23CC[N+]2=C(c2ccccc2)c2ccccc2N13
InChIInChI=1S/C28H27N3O/c32-27-25-16-9-19-31(25,20-21-10-3-1-4-11-21)28-17-18-29(28)26(22-12-5-2-6-13-22)23-14-7-8-15-24(23)30(27)28/h1-8,10-15,25H,9,16-20H2/q+2/t25-,28?,31-/m0/s1
InChIKeyGEMAIZYZTSZXKQ-POVRNTTPSA-N
MW421.54 g/mol
LogP4.13
Rot. Bonds3

About (14S,18S)-18-benzyl-5-phenyl-12-aza-4,18-diazoniapentacyclo[10.6.0.01,4.06,11.014,18]octadeca-4,6,8,10-tetraen-13-one

(14S,18S)-18-benzyl-5-phenyl-12-aza-4,18-diazoniapentacyclo[10.6.0.01,4.06,11.014,18]octadeca-4,6,8,10-tetraen-13-one (PubChem CID 162268235) has the molecular formula C28H27N3O+2 and a molecular weight of 421.54 g/mol. Its IUPAC name is (14S,18S)-18-benzyl-5-phenyl-12-aza-4,18-diazoniapentacyclo[10.6.0.01,4.06,11.014,18]octadeca-4,6,8,10-tetraen-13-one.

Molecular Properties

Compound Name(14S,18S)-18-benzyl-5-phenyl-12-aza-4,18-diazoniapentacyclo[10.6.0.01,4.06,11.014,18]octadeca-4,6,8,10-tetraen-13-one
PubChem CID162268235
Molecular FormulaC28H27N3O+2
Molecular Weight421.54 g/mol
Exact Mass421.21
IUPAC Name(14S,18S)-18-benzyl-5-phenyl-12-aza-4,18-diazoniapentacyclo[10.6.0.01,4.06,11.014,18]octadeca-4,6,8,10-tetraen-13-one
SMILESO=C1[C@@H]2CCC[N@@+]2(Cc2ccccc2)C23CC[N+]2=C(c2ccccc2)c2ccccc2N13
InChIInChI=1S/C28H27N3O/c32-27-25-16-9-19-31(25,20-21-10-3-1-4-11-21)28-17-18-29(28)26(22-12-5-2-6-13-22)23-14-7-8-15-24(23)30(27)28/h1-8,10-15,25H,9,16-20H2/q+2/t25-,28?,31-/m0/s1
InChIKeyGEMAIZYZTSZXKQ-POVRNTTPSA-N
XLogP4.13
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (14S,18S)-18-benzyl-5-phenyl-12-aza-4,18-diazoniapentacyclo[10.6.0.01,4.06,11.014,18]octadeca-4,6,8,10-tetraen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S,18S)-18-benzyl-5-phenyl-12-aza-4,18-diazoniapentacyclo[10.6.0.01,4.06,11.014,18]octadeca-4,6,8,10-tetraen-13-one?
The IUPAC name of (14S,18S)-18-benzyl-5-phenyl-12-aza-4,18-diazoniapentacyclo[10.6.0.01,4.06,11.014,18]octadeca-4,6,8,10-tetraen-13-one (CID 162268235) is (14S,18S)-18-benzyl-5-phenyl-12-aza-4,18-diazoniapentacyclo[10.6.0.01,4.06,11.014,18]octadeca-4,6,8,10-tetraen-13-one.
What is the SMILES notation for (14S,18S)-18-benzyl-5-phenyl-12-aza-4,18-diazoniapentacyclo[10.6.0.01,4.06,11.014,18]octadeca-4,6,8,10-tetraen-13-one?
The canonical SMILES for (14S,18S)-18-benzyl-5-phenyl-12-aza-4,18-diazoniapentacyclo[10.6.0.01,4.06,11.014,18]octadeca-4,6,8,10-tetraen-13-one is O=C1[C@@H]2CCC[N@@+]2(Cc2ccccc2)C23CC[N+]2=C(c2ccccc2)c2ccccc2N13.
What is the InChIKey of (14S,18S)-18-benzyl-5-phenyl-12-aza-4,18-diazoniapentacyclo[10.6.0.01,4.06,11.014,18]octadeca-4,6,8,10-tetraen-13-one?
The InChIKey is GEMAIZYZTSZXKQ-POVRNTTPSA-N. The full InChI is InChI=1S/C28H27N3O/c32-27-25-16-9-19-31(25,20-21-10-3-1-4-11-21)28-17-18-29(28)26(22-12-5-2-6-13-22)23-14-7-8-15-24(23)30(27)28/h1-8,10-15,25H,9,16-20H2/q+2/t25-,28?,31-/m0/s1.
What are the key properties of (14S,18S)-18-benzyl-5-phenyl-12-aza-4,18-diazoniapentacyclo[10.6.0.01,4.06,11.014,18]octadeca-4,6,8,10-tetraen-13-one?
(14S,18S)-18-benzyl-5-phenyl-12-aza-4,18-diazoniapentacyclo[10.6.0.01,4.06,11.014,18]octadeca-4,6,8,10-tetraen-13-one has a molecular weight of 421.54 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,18S)-18-benzyl-5-phenyl-12-aza-4,18-diazoniapentacyclo[10.6.0.01,4.06,11.014,18]octadeca-4,6,8,10-tetraen-13-one is sourced from PubChem (CID 162268235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).