[2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-methylazanium

C34H45F3N+ — CID 163577470

IUPAC[2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-methylazanium
SMILESC[NH2+]C1C(C(C2=CC=CCC2)C2C=CCCC2)=CC(C(F)(F)F)=CC1C(C1C=CCCC1)C1CC=CCC1
InChIInChI=1S/C34H44F3N/c1-38-33-29(31(24-14-6-2-7-15-24)25-16-8-3-9-17-25)22-28(34(35,36)37)23-30(33)32(26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2,4,6,8,10,12,14,16,20,22-23,25-27,30-33,38H,3,5,7,9,11,13,15,17-19,21H2,1H3/p+1
InChIKeyGESRXYGMWUHFBK-UHFFFAOYSA-O
MW524.74 g/mol
LogP8.17
Rot. Bonds7

About [2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-methylazanium

[2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-methylazanium (PubChem CID 163577470) has the molecular formula C34H45F3N+ and a molecular weight of 524.74 g/mol. Its IUPAC name is [2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-methylazanium.

Molecular Properties

Compound Name[2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-methylazanium
PubChem CID163577470
Molecular FormulaC34H45F3N+
Molecular Weight524.74 g/mol
Exact Mass524.35
IUPAC Name[2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-methylazanium
SMILESC[NH2+]C1C(C(C2=CC=CCC2)C2C=CCCC2)=CC(C(F)(F)F)=CC1C(C1C=CCCC1)C1CC=CCC1
InChIInChI=1S/C34H44F3N/c1-38-33-29(31(24-14-6-2-7-15-24)25-16-8-3-9-17-25)22-28(34(35,36)37)23-30(33)32(26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2,4,6,8,10,12,14,16,20,22-23,25-27,30-33,38H,3,5,7,9,11,13,15,17-19,21H2,1H3/p+1
InChIKeyGESRXYGMWUHFBK-UHFFFAOYSA-O
XLogP8.17
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.74
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-methylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-methylazanium?
The IUPAC name of [2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-methylazanium (CID 163577470) is [2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-methylazanium.
What is the SMILES notation for [2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-methylazanium?
The canonical SMILES for [2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-methylazanium is C[NH2+]C1C(C(C2=CC=CCC2)C2C=CCCC2)=CC(C(F)(F)F)=CC1C(C1C=CCCC1)C1CC=CCC1.
What is the InChIKey of [2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-methylazanium?
The InChIKey is GESRXYGMWUHFBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H44F3N/c1-38-33-29(31(24-14-6-2-7-15-24)25-16-8-3-9-17-25)22-28(34(35,36)37)23-30(33)32(26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2,4,6,8,10,12,14,16,20,22-23,25-27,30-33,38H,3,5,7,9,11,13,15,17-19,21H2,1H3/p+1.
What are the key properties of [2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-methylazanium?
[2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-methylazanium has a molecular weight of 524.74 g/mol, XLogP of 8.17, 7 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-methylazanium is sourced from PubChem (CID 163577470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).