1-dodecyl-2-propylpyrrole;trifluoromethanesulfonic acid

C20H36F3NO3S — CID 175874765

IUPAC1-dodecyl-2-propylpyrrole;trifluoromethanesulfonic acid
SMILESCCCCCCCCCCCCn1cccc1CCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C19H35N.CHF3O3S/c1-3-5-6-7-8-9-10-11-12-13-17-20-18-14-16-19(20)15-4-2;2-1(3,4)8(5,6)7/h14,16,18H,3-13,15,17H2,1-2H3;(H,5,6,7)
InChIKeyHOBUEQQHJLKRSG-UHFFFAOYSA-N
MW427.57 g/mol
LogP6.76
Rot. Bonds13

About 1-dodecyl-2-propylpyrrole;trifluoromethanesulfonic acid

1-dodecyl-2-propylpyrrole;trifluoromethanesulfonic acid (PubChem CID 175874765) has the molecular formula C20H36F3NO3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-dodecyl-2-propylpyrrole;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-dodecyl-2-propylpyrrole;trifluoromethanesulfonic acid
PubChem CID175874765
Molecular FormulaC20H36F3NO3S
Molecular Weight427.57 g/mol
Exact Mass427.24
IUPAC Name1-dodecyl-2-propylpyrrole;trifluoromethanesulfonic acid
SMILESCCCCCCCCCCCCn1cccc1CCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C19H35N.CHF3O3S/c1-3-5-6-7-8-9-10-11-12-13-17-20-18-14-16-19(20)15-4-2;2-1(3,4)8(5,6)7/h14,16,18H,3-13,15,17H2,1-2H3;(H,5,6,7)
InChIKeyHOBUEQQHJLKRSG-UHFFFAOYSA-N
XLogP6.76
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 56.76
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-hexyl-2-propylpyrrole
CID 171570441
1-dodecyl-2-propylpyrrole
CID 171571227
1-octyl-2-propylpyrrole
CID 171570532
2-(1-nonylpyrrol-2-yl)ethanamine
CID 66405846
N-[(1-decylpyrrol-2-yl)methyl]ethanamine
CID 66402163
1-dodecyl-2-ethylpyrrole;hydrochloride
CID 175874799
3-butyl-1-nonylpyrrole;trifluoromethanesulfonic acid
CID 175875008
tricosane;trifluoromethanesulfonic acid
CID 161255361
2-methyl-N-[(1-nonylpyrrol-2-yl)methyl]propan-2-amine
CID 66401049
1-decylpyrrole-2-carboxylic acid
CID 79103270
2-methyl-N-[(1-pentylpyrrol-2-yl)methyl]propan-2-amine
CID 66401427
1-(1-hexylpyrrol-2-yl)propan-2-amine
CID 66406274

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2-propylpyrrole;trifluoromethanesulfonic acid?
The IUPAC name of 1-dodecyl-2-propylpyrrole;trifluoromethanesulfonic acid (CID 175874765) is 1-dodecyl-2-propylpyrrole;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-dodecyl-2-propylpyrrole;trifluoromethanesulfonic acid?
The canonical SMILES for 1-dodecyl-2-propylpyrrole;trifluoromethanesulfonic acid is CCCCCCCCCCCCn1cccc1CCC.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-dodecyl-2-propylpyrrole;trifluoromethanesulfonic acid?
The InChIKey is HOBUEQQHJLKRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N.CHF3O3S/c1-3-5-6-7-8-9-10-11-12-13-17-20-18-14-16-19(20)15-4-2;2-1(3,4)8(5,6)7/h14,16,18H,3-13,15,17H2,1-2H3;(H,5,6,7).
What are the key properties of 1-dodecyl-2-propylpyrrole;trifluoromethanesulfonic acid?
1-dodecyl-2-propylpyrrole;trifluoromethanesulfonic acid has a molecular weight of 427.57 g/mol, XLogP of 6.76, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2-propylpyrrole;trifluoromethanesulfonic acid is sourced from PubChem (CID 175874765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).