1,1-dimethyl-4-(2-propan-2-ylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-3,6-dihydro-2H-pyridin-1-ium

C25H28N+ — CID 10367392

IUPAC1,1-dimethyl-4-(2-propan-2-ylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-3,6-dihydro-2H-pyridin-1-ium
SMILESCC(C)=C1c2ccccc2C=C(C2=CC[N+](C)(C)CC2)c2ccccc21
InChIInChI=1S/C25H28N/c1-18(2)25-21-10-6-5-9-20(21)17-24(22-11-7-8-12-23(22)25)19-13-15-26(3,4)16-14-19/h5-13,17H,14-16H2,1-4H3/q+1
InChIKeyDWKAJPJKOFTPSG-UHFFFAOYSA-N
MW342.51 g/mol
LogP5.79
Rot. Bonds1

About 1,1-dimethyl-4-(2-propan-2-ylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-3,6-dihydro-2H-pyridin-1-ium

1,1-dimethyl-4-(2-propan-2-ylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-3,6-dihydro-2H-pyridin-1-ium (PubChem CID 10367392) has the molecular formula C25H28N+ and a molecular weight of 342.51 g/mol. Its IUPAC name is 1,1-dimethyl-4-(2-propan-2-ylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-3,6-dihydro-2H-pyridin-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-4-(2-propan-2-ylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-3,6-dihydro-2H-pyridin-1-ium
PubChem CID10367392
Molecular FormulaC25H28N+
Molecular Weight342.51 g/mol
Exact Mass342.22
IUPAC Name1,1-dimethyl-4-(2-propan-2-ylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-3,6-dihydro-2H-pyridin-1-ium
SMILESCC(C)=C1c2ccccc2C=C(C2=CC[N+](C)(C)CC2)c2ccccc21
InChIInChI=1S/C25H28N/c1-18(2)25-21-10-6-5-9-20(21)17-24(22-11-7-8-12-23(22)25)19-13-15-26(3,4)16-14-19/h5-13,17H,14-16H2,1-4H3/q+1
InChIKeyDWKAJPJKOFTPSG-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.51
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1-dimethyl-4-(2-propan-2-ylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-3,6-dihydro-2H-pyridin-1-ium with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-(2-propan-2-ylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-3,6-dihydro-2H-pyridin-1-ium?
The IUPAC name of 1,1-dimethyl-4-(2-propan-2-ylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-3,6-dihydro-2H-pyridin-1-ium (CID 10367392) is 1,1-dimethyl-4-(2-propan-2-ylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-3,6-dihydro-2H-pyridin-1-ium.
What is the SMILES notation for 1,1-dimethyl-4-(2-propan-2-ylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-3,6-dihydro-2H-pyridin-1-ium?
The canonical SMILES for 1,1-dimethyl-4-(2-propan-2-ylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-3,6-dihydro-2H-pyridin-1-ium is CC(C)=C1c2ccccc2C=C(C2=CC[N+](C)(C)CC2)c2ccccc21.
What is the InChIKey of 1,1-dimethyl-4-(2-propan-2-ylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-3,6-dihydro-2H-pyridin-1-ium?
The InChIKey is DWKAJPJKOFTPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N/c1-18(2)25-21-10-6-5-9-20(21)17-24(22-11-7-8-12-23(22)25)19-13-15-26(3,4)16-14-19/h5-13,17H,14-16H2,1-4H3/q+1.
What are the key properties of 1,1-dimethyl-4-(2-propan-2-ylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-3,6-dihydro-2H-pyridin-1-ium?
1,1-dimethyl-4-(2-propan-2-ylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-3,6-dihydro-2H-pyridin-1-ium has a molecular weight of 342.51 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-(2-propan-2-ylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-3,6-dihydro-2H-pyridin-1-ium is sourced from PubChem (CID 10367392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).