1-tert-butyl-2-octylpyrrole;hydrobromide

C16H30BrN — CID 174917622

IUPAC1-tert-butyl-2-octylpyrrole;hydrobromide
SMILESBr.CCCCCCCCc1cccn1C(C)(C)C
InChIInChI=1S/C16H29N.BrH/c1-5-6-7-8-9-10-12-15-13-11-14-17(15)16(2,3)4;/h11,13-14H,5-10,12H2,1-4H3;1H
InChIKeyXWRSYGGJCWLNEX-UHFFFAOYSA-N
MW316.33 g/mol
LogP5.72
Rot. Bonds7

About 1-tert-butyl-2-octylpyrrole;hydrobromide

1-tert-butyl-2-octylpyrrole;hydrobromide (PubChem CID 174917622) has the molecular formula C16H30BrN and a molecular weight of 316.33 g/mol. Its IUPAC name is 1-tert-butyl-2-octylpyrrole;hydrobromide.

Molecular Properties

Compound Name1-tert-butyl-2-octylpyrrole;hydrobromide
PubChem CID174917622
Molecular FormulaC16H30BrN
Molecular Weight316.33 g/mol
Exact Mass315.16
IUPAC Name1-tert-butyl-2-octylpyrrole;hydrobromide
SMILESBr.CCCCCCCCc1cccn1C(C)(C)C
InChIInChI=1S/C16H29N.BrH/c1-5-6-7-8-9-10-12-15-13-11-14-17(15)16(2,3)4;/h11,13-14H,5-10,12H2,1-4H3;1H
InChIKeyXWRSYGGJCWLNEX-UHFFFAOYSA-N
XLogP5.72
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.33
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-2-hexylpyrrole
CID 175000826
sodium 2-octylpyrrole-1-sulfonate
CID 23663213
1-benzyl-2-heptylpyrrole
CID 102411152
1-hexan-2-yl-2-pentylpyrrole
CID 71216360
1-hexyl-2-propylpyrrole
CID 171570441
1-dodecyl-2-propylpyrrole
CID 171571227
1-octyl-2-propylpyrrole
CID 171570532
2-butyl-N,N-dimethylpyrrol-1-amine
CID 14264384
1-(4-methoxyphenyl)-2-pentylpyrrole
CID 86037398
2-methyl-N-[(1-nonylpyrrol-2-yl)methyl]propan-2-amine
CID 66401049
2-(1-nonylpyrrol-2-yl)ethanamine
CID 66405846
2-benzyl-1-tert-butyl-4-decyl-3-(2,2-dimethylpropyl)pyrrole
CID 102219504

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-octylpyrrole;hydrobromide?
The IUPAC name of 1-tert-butyl-2-octylpyrrole;hydrobromide (CID 174917622) is 1-tert-butyl-2-octylpyrrole;hydrobromide.
What is the SMILES notation for 1-tert-butyl-2-octylpyrrole;hydrobromide?
The canonical SMILES for 1-tert-butyl-2-octylpyrrole;hydrobromide is Br.CCCCCCCCc1cccn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-octylpyrrole;hydrobromide?
The InChIKey is XWRSYGGJCWLNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N.BrH/c1-5-6-7-8-9-10-12-15-13-11-14-17(15)16(2,3)4;/h11,13-14H,5-10,12H2,1-4H3;1H.
What are the key properties of 1-tert-butyl-2-octylpyrrole;hydrobromide?
1-tert-butyl-2-octylpyrrole;hydrobromide has a molecular weight of 316.33 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-octylpyrrole;hydrobromide is sourced from PubChem (CID 174917622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).