25-ethenyl-3-methylidene-8-phenyl-26-aza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4,6,8,10,12,14,19,21,23,25-decaene

C33H29N2+ — CID 170104187

IUPAC25-ethenyl-3-methylidene-8-phenyl-26-aza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4,6,8,10,12,14,19,21,23,25-decaene
SMILESC=CC1=NC2CC(=C)[n+]3cccc(-c4ccccc4)c3-c3ccccc3CCC2c2ccccc21
InChIInChI=1S/C33H29N2/c1-3-31-29-17-10-9-16-28(29)30-20-19-25-14-7-8-15-26(25)33-27(24-12-5-4-6-13-24)18-11-21-35(33)23(2)22-32(30)34-31/h3-18,21,30,32H,1-2,19-20,22H2/q+1
InChIKeyBTQDKVCMPUYYKX-UHFFFAOYSA-N
MW453.61 g/mol
LogP7.26
Rot. Bonds2

About 25-ethenyl-3-methylidene-8-phenyl-26-aza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4,6,8,10,12,14,19,21,23,25-decaene

25-ethenyl-3-methylidene-8-phenyl-26-aza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4,6,8,10,12,14,19,21,23,25-decaene (PubChem CID 170104187) has the molecular formula C33H29N2+ and a molecular weight of 453.61 g/mol. Its IUPAC name is 25-ethenyl-3-methylidene-8-phenyl-26-aza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4,6,8,10,12,14,19,21,23,25-decaene.

Molecular Properties

Compound Name25-ethenyl-3-methylidene-8-phenyl-26-aza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4,6,8,10,12,14,19,21,23,25-decaene
PubChem CID170104187
Molecular FormulaC33H29N2+
Molecular Weight453.61 g/mol
Exact Mass453.23
IUPAC Name25-ethenyl-3-methylidene-8-phenyl-26-aza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4,6,8,10,12,14,19,21,23,25-decaene
SMILESC=CC1=NC2CC(=C)[n+]3cccc(-c4ccccc4)c3-c3ccccc3CCC2c2ccccc21
InChIInChI=1S/C33H29N2/c1-3-31-29-17-10-9-16-28(29)30-20-19-25-14-7-8-15-26(25)33-27(24-12-5-4-6-13-24)18-11-21-35(33)23(2)22-32(30)34-31/h3-18,21,30,32H,1-2,19-20,22H2/q+1
InChIKeyBTQDKVCMPUYYKX-UHFFFAOYSA-N
XLogP7.26
TPSA16.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 25-ethenyl-3-methylidene-8-phenyl-26-aza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4,6,8,10,12,14,19,21,23,25-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-ethenyl-3-methylidene-8-phenyl-26-aza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4,6,8,10,12,14,19,21,23,25-decaene?
The IUPAC name of 25-ethenyl-3-methylidene-8-phenyl-26-aza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4,6,8,10,12,14,19,21,23,25-decaene (CID 170104187) is 25-ethenyl-3-methylidene-8-phenyl-26-aza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4,6,8,10,12,14,19,21,23,25-decaene.
What is the SMILES notation for 25-ethenyl-3-methylidene-8-phenyl-26-aza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4,6,8,10,12,14,19,21,23,25-decaene?
The canonical SMILES for 25-ethenyl-3-methylidene-8-phenyl-26-aza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4,6,8,10,12,14,19,21,23,25-decaene is C=CC1=NC2CC(=C)[n+]3cccc(-c4ccccc4)c3-c3ccccc3CCC2c2ccccc21.
What is the InChIKey of 25-ethenyl-3-methylidene-8-phenyl-26-aza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4,6,8,10,12,14,19,21,23,25-decaene?
The InChIKey is BTQDKVCMPUYYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N2/c1-3-31-29-17-10-9-16-28(29)30-20-19-25-14-7-8-15-26(25)33-27(24-12-5-4-6-13-24)18-11-21-35(33)23(2)22-32(30)34-31/h3-18,21,30,32H,1-2,19-20,22H2/q+1.
What are the key properties of 25-ethenyl-3-methylidene-8-phenyl-26-aza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4,6,8,10,12,14,19,21,23,25-decaene?
25-ethenyl-3-methylidene-8-phenyl-26-aza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4,6,8,10,12,14,19,21,23,25-decaene has a molecular weight of 453.61 g/mol, XLogP of 7.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 25-ethenyl-3-methylidene-8-phenyl-26-aza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4,6,8,10,12,14,19,21,23,25-decaene is sourced from PubChem (CID 170104187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).