6,9,9,17,17,20-hexamethyl-13-phenyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene

C32H37N2+ — CID 126749009

IUPAC6,9,9,17,17,20-hexamethyl-13-phenyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene
SMILESCN1CCC(C)(C)c2cc3c(cc21)Cc1cc2c(cc1=C3c1ccccc1)C(C)(C)CC[N+]=2C
InChIInChI=1S/C32H37N2/c1-31(2)12-14-33(5)28-17-22-16-23-18-29-27(32(3,4)13-15-34(29)6)20-25(23)30(24(22)19-26(28)31)21-10-8-7-9-11-21/h7-11,17-20H,12-16H2,1-6H3/q+1
InChIKeyOKUVGGROWYXTIO-UHFFFAOYSA-N
MW449.66 g/mol
LogP4.76
Rot. Bonds1

About 6,9,9,17,17,20-hexamethyl-13-phenyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene

6,9,9,17,17,20-hexamethyl-13-phenyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene (PubChem CID 126749009) has the molecular formula C32H37N2+ and a molecular weight of 449.66 g/mol. Its IUPAC name is 6,9,9,17,17,20-hexamethyl-13-phenyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene.

Molecular Properties

Compound Name6,9,9,17,17,20-hexamethyl-13-phenyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene
PubChem CID126749009
Molecular FormulaC32H37N2+
Molecular Weight449.66 g/mol
Exact Mass449.30
IUPAC Name6,9,9,17,17,20-hexamethyl-13-phenyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene
SMILESCN1CCC(C)(C)c2cc3c(cc21)Cc1cc2c(cc1=C3c1ccccc1)C(C)(C)CC[N+]=2C
InChIInChI=1S/C32H37N2/c1-31(2)12-14-33(5)28-17-22-16-23-18-29-27(32(3,4)13-15-34(29)6)20-25(23)30(24(22)19-26(28)31)21-10-8-7-9-11-21/h7-11,17-20H,12-16H2,1-6H3/q+1
InChIKeyOKUVGGROWYXTIO-UHFFFAOYSA-N
XLogP4.76
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.66
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6,9,9,17,17,20-hexamethyl-13-phenyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,9,9,17,17,20-hexamethyl-13-phenyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene?
The IUPAC name of 6,9,9,17,17,20-hexamethyl-13-phenyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene (CID 126749009) is 6,9,9,17,17,20-hexamethyl-13-phenyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene.
What is the SMILES notation for 6,9,9,17,17,20-hexamethyl-13-phenyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene?
The canonical SMILES for 6,9,9,17,17,20-hexamethyl-13-phenyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene is CN1CCC(C)(C)c2cc3c(cc21)Cc1cc2c(cc1=C3c1ccccc1)C(C)(C)CC[N+]=2C.
What is the InChIKey of 6,9,9,17,17,20-hexamethyl-13-phenyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene?
The InChIKey is OKUVGGROWYXTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N2/c1-31(2)12-14-33(5)28-17-22-16-23-18-29-27(32(3,4)13-15-34(29)6)20-25(23)30(24(22)19-26(28)31)21-10-8-7-9-11-21/h7-11,17-20H,12-16H2,1-6H3/q+1.
What are the key properties of 6,9,9,17,17,20-hexamethyl-13-phenyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene?
6,9,9,17,17,20-hexamethyl-13-phenyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene has a molecular weight of 449.66 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,9,17,17,20-hexamethyl-13-phenyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene is sourced from PubChem (CID 126749009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).