3-butyl-1-nonylpyrrole;trifluoromethanesulfonic acid

C18H32F3NO3S — CID 175875008

IUPAC3-butyl-1-nonylpyrrole;trifluoromethanesulfonic acid
SMILESCCCCCCCCCn1ccc(CCCC)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C17H31N.CHF3O3S/c1-3-5-7-8-9-10-11-14-18-15-13-17(16-18)12-6-4-2;2-1(3,4)8(5,6)7/h13,15-16H,3-12,14H2,1-2H3;(H,5,6,7)
InChIKeyBVHKQICPUAWFPN-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.98
Rot. Bonds11

About 3-butyl-1-nonylpyrrole;trifluoromethanesulfonic acid

3-butyl-1-nonylpyrrole;trifluoromethanesulfonic acid (PubChem CID 175875008) has the molecular formula C18H32F3NO3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-butyl-1-nonylpyrrole;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-butyl-1-nonylpyrrole;trifluoromethanesulfonic acid
PubChem CID175875008
Molecular FormulaC18H32F3NO3S
Molecular Weight399.52 g/mol
Exact Mass399.21
IUPAC Name3-butyl-1-nonylpyrrole;trifluoromethanesulfonic acid
SMILESCCCCCCCCCn1ccc(CCCC)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C17H31N.CHF3O3S/c1-3-5-7-8-9-10-11-14-18-15-13-17(16-18)12-6-4-2;2-1(3,4)8(5,6)7/h13,15-16H,3-12,14H2,1-2H3;(H,5,6,7)
InChIKeyBVHKQICPUAWFPN-UHFFFAOYSA-N
XLogP5.98
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1,3-dibutylpyrrole;trifluoromethanesulfonic acid
CID 175875115
methanesulfonic acid;1-pentyl-3-propylpyrrole
CID 175874652
3-propyl-1-undecylpyrrole;hydrochloride
CID 175874758
1,3-dibutylpyrrole;hydrochloride
CID 175874933
1-dodecyl-3-propylpyrrole;formonitrile
CID 175849627
(1-heptylpyrrol-3-yl)methanol
CID 66399953
3-dodecyl-1-ethylpyrrole
CID 66960014
N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine
CID 66404098
1-dodecyl-2-propylpyrrole;trifluoromethanesulfonic acid
CID 175874765
bis(1-dodecyl-4-iodobenzene);bis(trifluoromethanesulfonic acid)
CID 171930326
tricosane;trifluoromethanesulfonic acid
CID 161255361
(Z)-N'-[12-[3-(12-bromododecyl)pyrrol-1-yl]dodecyl]-N-tridecylethene-1,2-diamine
CID 130424625

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-nonylpyrrole;trifluoromethanesulfonic acid?
The IUPAC name of 3-butyl-1-nonylpyrrole;trifluoromethanesulfonic acid (CID 175875008) is 3-butyl-1-nonylpyrrole;trifluoromethanesulfonic acid.
What is the SMILES notation for 3-butyl-1-nonylpyrrole;trifluoromethanesulfonic acid?
The canonical SMILES for 3-butyl-1-nonylpyrrole;trifluoromethanesulfonic acid is CCCCCCCCCn1ccc(CCCC)c1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 3-butyl-1-nonylpyrrole;trifluoromethanesulfonic acid?
The InChIKey is BVHKQICPUAWFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N.CHF3O3S/c1-3-5-7-8-9-10-11-14-18-15-13-17(16-18)12-6-4-2;2-1(3,4)8(5,6)7/h13,15-16H,3-12,14H2,1-2H3;(H,5,6,7).
What are the key properties of 3-butyl-1-nonylpyrrole;trifluoromethanesulfonic acid?
3-butyl-1-nonylpyrrole;trifluoromethanesulfonic acid has a molecular weight of 399.52 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-nonylpyrrole;trifluoromethanesulfonic acid is sourced from PubChem (CID 175875008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).