benzylidene-(1-naphthalen-1-ylpropyl)-[3-[3-(trifluoromethyl)phenyl]propyl]azanium

C30H29F3N+ — CID 91384132

IUPACbenzylidene-(1-naphthalen-1-ylpropyl)-[3-[3-(trifluoromethyl)phenyl]propyl]azanium
SMILESCCC(c1cccc2ccccc12)/[N+](=C/c1ccccc1)CCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H29F3N/c1-2-29(28-19-9-16-25-15-6-7-18-27(25)28)34(22-24-11-4-3-5-12-24)20-10-14-23-13-8-17-26(21-23)30(31,32)33/h3-9,11-13,15-19,21-22,29H,2,10,14,20H2,1H3/q+1/b34-22+
InChIKeyHKIGJEKHZODBFP-PPOKSSTKSA-N
MW460.56 g/mol
LogP8.07
Rot. Bonds8

About benzylidene-(1-naphthalen-1-ylpropyl)-[3-[3-(trifluoromethyl)phenyl]propyl]azanium

benzylidene-(1-naphthalen-1-ylpropyl)-[3-[3-(trifluoromethyl)phenyl]propyl]azanium (PubChem CID 91384132) has the molecular formula C30H29F3N+ and a molecular weight of 460.56 g/mol. Its IUPAC name is benzylidene-(1-naphthalen-1-ylpropyl)-[3-[3-(trifluoromethyl)phenyl]propyl]azanium.

Molecular Properties

Compound Namebenzylidene-(1-naphthalen-1-ylpropyl)-[3-[3-(trifluoromethyl)phenyl]propyl]azanium
PubChem CID91384132
Molecular FormulaC30H29F3N+
Molecular Weight460.56 g/mol
Exact Mass460.22
IUPAC Namebenzylidene-(1-naphthalen-1-ylpropyl)-[3-[3-(trifluoromethyl)phenyl]propyl]azanium
SMILESCCC(c1cccc2ccccc12)/[N+](=C/c1ccccc1)CCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H29F3N/c1-2-29(28-19-9-16-25-15-6-7-18-27(25)28)34(22-24-11-4-3-5-12-24)20-10-14-23-13-8-17-26(21-23)30(31,32)33/h3-9,11-13,15-19,21-22,29H,2,10,14,20H2,1H3/q+1/b34-22+
InChIKeyHKIGJEKHZODBFP-PPOKSSTKSA-N
XLogP8.07
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]propyl]thiohydroxylamine
CID 174834815
N-[(1R)-1-naphthalen-1-ylethyl]-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 46234196
N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine
CID 58915478
1,1,3,3-tetradeuterio-N-(1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 89059274
1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene
CID 64506557
1,1,3,3-tetradeuterio-N-[(1R)-1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 161266709
(1R)-1-naphthalen-1-ylethanamine;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine;3-[3-(trifluoromethyl)phenyl]propanal
CID 158763688
(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 46194726
3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618
1-[3-(trifluoromethyl)phenyl]heptan-4-ol
CID 64513695
N-(naphthalen-1-ylmethyl)-N-phosphanyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 123366588
N-(naphthalen-1-ylmethyl)-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 87397781

Frequently Asked Questions

What is the IUPAC name of benzylidene-(1-naphthalen-1-ylpropyl)-[3-[3-(trifluoromethyl)phenyl]propyl]azanium?
The IUPAC name of benzylidene-(1-naphthalen-1-ylpropyl)-[3-[3-(trifluoromethyl)phenyl]propyl]azanium (CID 91384132) is benzylidene-(1-naphthalen-1-ylpropyl)-[3-[3-(trifluoromethyl)phenyl]propyl]azanium.
What is the SMILES notation for benzylidene-(1-naphthalen-1-ylpropyl)-[3-[3-(trifluoromethyl)phenyl]propyl]azanium?
The canonical SMILES for benzylidene-(1-naphthalen-1-ylpropyl)-[3-[3-(trifluoromethyl)phenyl]propyl]azanium is CCC(c1cccc2ccccc12)/[N+](=C/c1ccccc1)CCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of benzylidene-(1-naphthalen-1-ylpropyl)-[3-[3-(trifluoromethyl)phenyl]propyl]azanium?
The InChIKey is HKIGJEKHZODBFP-PPOKSSTKSA-N. The full InChI is InChI=1S/C30H29F3N/c1-2-29(28-19-9-16-25-15-6-7-18-27(25)28)34(22-24-11-4-3-5-12-24)20-10-14-23-13-8-17-26(21-23)30(31,32)33/h3-9,11-13,15-19,21-22,29H,2,10,14,20H2,1H3/q+1/b34-22+.
What are the key properties of benzylidene-(1-naphthalen-1-ylpropyl)-[3-[3-(trifluoromethyl)phenyl]propyl]azanium?
benzylidene-(1-naphthalen-1-ylpropyl)-[3-[3-(trifluoromethyl)phenyl]propyl]azanium has a molecular weight of 460.56 g/mol, XLogP of 8.07, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene-(1-naphthalen-1-ylpropyl)-[3-[3-(trifluoromethyl)phenyl]propyl]azanium is sourced from PubChem (CID 91384132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).