3-ethylheptyl-(1-fluorocyclohexa-2,4-dien-1-yl)-methylazanium

C16H29FN+ — CID 23123205

IUPAC3-ethylheptyl-(1-fluorocyclohexa-2,4-dien-1-yl)-methylazanium
SMILESCCCCC(CC)CC[NH+](C)C1(F)C=CC=CC1
InChIInChI=1S/C16H28FN/c1-4-6-10-15(5-2)11-14-18(3)16(17)12-8-7-9-13-16/h7-9,12,15H,4-6,10-11,13-14H2,1-3H3/p+1
InChIKeySCWZVGLSJPJBCE-UHFFFAOYSA-O
MW254.41 g/mol
LogP3.29
Rot. Bonds8

About 3-ethylheptyl-(1-fluorocyclohexa-2,4-dien-1-yl)-methylazanium

3-ethylheptyl-(1-fluorocyclohexa-2,4-dien-1-yl)-methylazanium (PubChem CID 23123205) has the molecular formula C16H29FN+ and a molecular weight of 254.41 g/mol. Its IUPAC name is 3-ethylheptyl-(1-fluorocyclohexa-2,4-dien-1-yl)-methylazanium.

Molecular Properties

Compound Name3-ethylheptyl-(1-fluorocyclohexa-2,4-dien-1-yl)-methylazanium
PubChem CID23123205
Molecular FormulaC16H29FN+
Molecular Weight254.41 g/mol
Exact Mass254.23
IUPAC Name3-ethylheptyl-(1-fluorocyclohexa-2,4-dien-1-yl)-methylazanium
SMILESCCCCC(CC)CC[NH+](C)C1(F)C=CC=CC1
InChIInChI=1S/C16H28FN/c1-4-6-10-15(5-2)11-14-18(3)16(17)12-8-7-9-13-16/h7-9,12,15H,4-6,10-11,13-14H2,1-3H3/p+1
InChIKeySCWZVGLSJPJBCE-UHFFFAOYSA-O
XLogP3.29
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylheptyl-(1-fluorocyclohexa-2,4-dien-1-yl)-methylazanium?
The IUPAC name of 3-ethylheptyl-(1-fluorocyclohexa-2,4-dien-1-yl)-methylazanium (CID 23123205) is 3-ethylheptyl-(1-fluorocyclohexa-2,4-dien-1-yl)-methylazanium.
What is the SMILES notation for 3-ethylheptyl-(1-fluorocyclohexa-2,4-dien-1-yl)-methylazanium?
The canonical SMILES for 3-ethylheptyl-(1-fluorocyclohexa-2,4-dien-1-yl)-methylazanium is CCCCC(CC)CC[NH+](C)C1(F)C=CC=CC1.
What is the InChIKey of 3-ethylheptyl-(1-fluorocyclohexa-2,4-dien-1-yl)-methylazanium?
The InChIKey is SCWZVGLSJPJBCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H28FN/c1-4-6-10-15(5-2)11-14-18(3)16(17)12-8-7-9-13-16/h7-9,12,15H,4-6,10-11,13-14H2,1-3H3/p+1.
What are the key properties of 3-ethylheptyl-(1-fluorocyclohexa-2,4-dien-1-yl)-methylazanium?
3-ethylheptyl-(1-fluorocyclohexa-2,4-dien-1-yl)-methylazanium has a molecular weight of 254.41 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylheptyl-(1-fluorocyclohexa-2,4-dien-1-yl)-methylazanium is sourced from PubChem (CID 23123205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).