N-methyl-8-methylidene-4-phenyl-10-[2-(trifluoromethyl)prop-2-enyl]-7-azoniatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-9-amine

C27H26F3N2+ — CID 170006581

IUPACN-methyl-8-methylidene-4-phenyl-10-[2-(trifluoromethyl)prop-2-enyl]-7-azoniatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-9-amine
SMILESC=C1C(NC)C(CC(=C)C(F)(F)F)Cc2ccccc2-c2cc(-c3ccccc3)cc[n+]21
InChIInChI=1S/C27H26F3N2/c1-18(27(28,29)30)15-23-16-22-11-7-8-12-24(22)25-17-21(20-9-5-4-6-10-20)13-14-32(25)19(2)26(23)31-3/h4-14,17,23,26,31H,1-2,15-16H2,3H3/q+1
InChIKeyROJBLOLBWVPWFT-UHFFFAOYSA-N
MW435.51 g/mol
LogP6.05
Rot. Bonds4

About N-methyl-8-methylidene-4-phenyl-10-[2-(trifluoromethyl)prop-2-enyl]-7-azoniatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-9-amine

N-methyl-8-methylidene-4-phenyl-10-[2-(trifluoromethyl)prop-2-enyl]-7-azoniatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-9-amine (PubChem CID 170006581) has the molecular formula C27H26F3N2+ and a molecular weight of 435.51 g/mol. Its IUPAC name is N-methyl-8-methylidene-4-phenyl-10-[2-(trifluoromethyl)prop-2-enyl]-7-azoniatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-9-amine.

Molecular Properties

Compound NameN-methyl-8-methylidene-4-phenyl-10-[2-(trifluoromethyl)prop-2-enyl]-7-azoniatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-9-amine
PubChem CID170006581
Molecular FormulaC27H26F3N2+
Molecular Weight435.51 g/mol
Exact Mass435.20
IUPAC NameN-methyl-8-methylidene-4-phenyl-10-[2-(trifluoromethyl)prop-2-enyl]-7-azoniatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-9-amine
SMILESC=C1C(NC)C(CC(=C)C(F)(F)F)Cc2ccccc2-c2cc(-c3ccccc3)cc[n+]21
InChIInChI=1S/C27H26F3N2/c1-18(27(28,29)30)15-23-16-22-11-7-8-12-24(22)25-17-21(20-9-5-4-6-10-20)13-14-32(25)19(2)26(23)31-3/h4-14,17,23,26,31H,1-2,15-16H2,3H3/q+1
InChIKeyROJBLOLBWVPWFT-UHFFFAOYSA-N
XLogP6.05
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-8-methylidene-4-phenyl-10-[2-(trifluoromethyl)prop-2-enyl]-7-azoniatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-9-amine?
The IUPAC name of N-methyl-8-methylidene-4-phenyl-10-[2-(trifluoromethyl)prop-2-enyl]-7-azoniatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-9-amine (CID 170006581) is N-methyl-8-methylidene-4-phenyl-10-[2-(trifluoromethyl)prop-2-enyl]-7-azoniatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-9-amine.
What is the SMILES notation for N-methyl-8-methylidene-4-phenyl-10-[2-(trifluoromethyl)prop-2-enyl]-7-azoniatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-9-amine?
The canonical SMILES for N-methyl-8-methylidene-4-phenyl-10-[2-(trifluoromethyl)prop-2-enyl]-7-azoniatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-9-amine is C=C1C(NC)C(CC(=C)C(F)(F)F)Cc2ccccc2-c2cc(-c3ccccc3)cc[n+]21.
What is the InChIKey of N-methyl-8-methylidene-4-phenyl-10-[2-(trifluoromethyl)prop-2-enyl]-7-azoniatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-9-amine?
The InChIKey is ROJBLOLBWVPWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N2/c1-18(27(28,29)30)15-23-16-22-11-7-8-12-24(22)25-17-21(20-9-5-4-6-10-20)13-14-32(25)19(2)26(23)31-3/h4-14,17,23,26,31H,1-2,15-16H2,3H3/q+1.
What are the key properties of N-methyl-8-methylidene-4-phenyl-10-[2-(trifluoromethyl)prop-2-enyl]-7-azoniatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-9-amine?
N-methyl-8-methylidene-4-phenyl-10-[2-(trifluoromethyl)prop-2-enyl]-7-azoniatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-9-amine has a molecular weight of 435.51 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-methylidene-4-phenyl-10-[2-(trifluoromethyl)prop-2-enyl]-7-azoniatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-9-amine is sourced from PubChem (CID 170006581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).