[5-(1-cyclopropylethenyl)-7-methyl-3-(3,3,3-trifluoro-2-methylpropyl)cyclohepta-1,3,4,6-tetraen-1-yl]-dimethyl-prop-1-en-2-ylazanium

C22H29F3N+ — CID 163853333

IUPAC[5-(1-cyclopropylethenyl)-7-methyl-3-(3,3,3-trifluoro-2-methylpropyl)cyclohepta-1,3,4,6-tetraen-1-yl]-dimethyl-prop-1-en-2-ylazanium
SMILESC=C(C1=C=C(CC(C)C(F)(F)F)C=C([N+](C)(C)C(=C)C)C(C)=C1)C1CC1
InChIInChI=1S/C22H29F3N/c1-14(2)26(6,7)21-13-18(11-16(4)22(23,24)25)12-20(10-15(21)3)17(5)19-8-9-19/h10,13,16,19H,1,5,8-9,11H2,2-4,6-7H3/q+1
InChIKeyFWLZDRIYQPXQJS-UHFFFAOYSA-N
MW364.48 g/mol
LogP6.45
Rot. Bonds6

About [5-(1-cyclopropylethenyl)-7-methyl-3-(3,3,3-trifluoro-2-methylpropyl)cyclohepta-1,3,4,6-tetraen-1-yl]-dimethyl-prop-1-en-2-ylazanium

[5-(1-cyclopropylethenyl)-7-methyl-3-(3,3,3-trifluoro-2-methylpropyl)cyclohepta-1,3,4,6-tetraen-1-yl]-dimethyl-prop-1-en-2-ylazanium (PubChem CID 163853333) has the molecular formula C22H29F3N+ and a molecular weight of 364.48 g/mol. Its IUPAC name is [5-(1-cyclopropylethenyl)-7-methyl-3-(3,3,3-trifluoro-2-methylpropyl)cyclohepta-1,3,4,6-tetraen-1-yl]-dimethyl-prop-1-en-2-ylazanium.

Molecular Properties

Compound Name[5-(1-cyclopropylethenyl)-7-methyl-3-(3,3,3-trifluoro-2-methylpropyl)cyclohepta-1,3,4,6-tetraen-1-yl]-dimethyl-prop-1-en-2-ylazanium
PubChem CID163853333
Molecular FormulaC22H29F3N+
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name[5-(1-cyclopropylethenyl)-7-methyl-3-(3,3,3-trifluoro-2-methylpropyl)cyclohepta-1,3,4,6-tetraen-1-yl]-dimethyl-prop-1-en-2-ylazanium
SMILESC=C(C1=C=C(CC(C)C(F)(F)F)C=C([N+](C)(C)C(=C)C)C(C)=C1)C1CC1
InChIInChI=1S/C22H29F3N/c1-14(2)26(6,7)21-13-18(11-16(4)22(23,24)25)12-20(10-15(21)3)17(5)19-8-9-19/h10,13,16,19H,1,5,8-9,11H2,2-4,6-7H3/q+1
InChIKeyFWLZDRIYQPXQJS-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.48
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(1-cyclopropylethenyl)-7-methyl-3-(3,3,3-trifluoro-2-methylpropyl)cyclohepta-1,3,4,6-tetraen-1-yl]-dimethyl-prop-1-en-2-ylazanium?
The IUPAC name of [5-(1-cyclopropylethenyl)-7-methyl-3-(3,3,3-trifluoro-2-methylpropyl)cyclohepta-1,3,4,6-tetraen-1-yl]-dimethyl-prop-1-en-2-ylazanium (CID 163853333) is [5-(1-cyclopropylethenyl)-7-methyl-3-(3,3,3-trifluoro-2-methylpropyl)cyclohepta-1,3,4,6-tetraen-1-yl]-dimethyl-prop-1-en-2-ylazanium.
What is the SMILES notation for [5-(1-cyclopropylethenyl)-7-methyl-3-(3,3,3-trifluoro-2-methylpropyl)cyclohepta-1,3,4,6-tetraen-1-yl]-dimethyl-prop-1-en-2-ylazanium?
The canonical SMILES for [5-(1-cyclopropylethenyl)-7-methyl-3-(3,3,3-trifluoro-2-methylpropyl)cyclohepta-1,3,4,6-tetraen-1-yl]-dimethyl-prop-1-en-2-ylazanium is C=C(C1=C=C(CC(C)C(F)(F)F)C=C([N+](C)(C)C(=C)C)C(C)=C1)C1CC1.
What is the InChIKey of [5-(1-cyclopropylethenyl)-7-methyl-3-(3,3,3-trifluoro-2-methylpropyl)cyclohepta-1,3,4,6-tetraen-1-yl]-dimethyl-prop-1-en-2-ylazanium?
The InChIKey is FWLZDRIYQPXQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N/c1-14(2)26(6,7)21-13-18(11-16(4)22(23,24)25)12-20(10-15(21)3)17(5)19-8-9-19/h10,13,16,19H,1,5,8-9,11H2,2-4,6-7H3/q+1.
What are the key properties of [5-(1-cyclopropylethenyl)-7-methyl-3-(3,3,3-trifluoro-2-methylpropyl)cyclohepta-1,3,4,6-tetraen-1-yl]-dimethyl-prop-1-en-2-ylazanium?
[5-(1-cyclopropylethenyl)-7-methyl-3-(3,3,3-trifluoro-2-methylpropyl)cyclohepta-1,3,4,6-tetraen-1-yl]-dimethyl-prop-1-en-2-ylazanium has a molecular weight of 364.48 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-cyclopropylethenyl)-7-methyl-3-(3,3,3-trifluoro-2-methylpropyl)cyclohepta-1,3,4,6-tetraen-1-yl]-dimethyl-prop-1-en-2-ylazanium is sourced from PubChem (CID 163853333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).