N,1-didodecyl-3,3,5-trimethylpyrrol-2-imine

C31H60N2 — CID 154088420

IUPACN,1-didodecyl-3,3,5-trimethylpyrrol-2-imine
SMILESCCCCCCCCCCCC/N=C1\N(CCCCCCCCCCCC)C(C)=CC1(C)C
InChIInChI=1S/C31H60N2/c1-6-8-10-12-14-16-18-20-22-24-26-32-30-31(4,5)28-29(3)33(30)27-25-23-21-19-17-15-13-11-9-7-2/h28H,6-27H2,1-5H3/b32-30-
InChIKeyVQKDTOUVSPCTKZ-GCUVURNUSA-N
MW460.84 g/mol
LogP10.47
Rot. Bonds22

About N,1-didodecyl-3,3,5-trimethylpyrrol-2-imine

N,1-didodecyl-3,3,5-trimethylpyrrol-2-imine (PubChem CID 154088420) has the molecular formula C31H60N2 and a molecular weight of 460.84 g/mol. Its IUPAC name is N,1-didodecyl-3,3,5-trimethylpyrrol-2-imine.

Molecular Properties

Compound NameN,1-didodecyl-3,3,5-trimethylpyrrol-2-imine
PubChem CID154088420
Molecular FormulaC31H60N2
Molecular Weight460.84 g/mol
Exact Mass460.48
IUPAC NameN,1-didodecyl-3,3,5-trimethylpyrrol-2-imine
SMILESCCCCCCCCCCCC/N=C1\N(CCCCCCCCCCCC)C(C)=CC1(C)C
InChIInChI=1S/C31H60N2/c1-6-8-10-12-14-16-18-20-22-24-26-32-30-31(4,5)28-29(3)33(30)27-25-23-21-19-17-15-13-11-9-7-2/h28H,6-27H2,1-5H3/b32-30-
InChIKeyVQKDTOUVSPCTKZ-GCUVURNUSA-N
XLogP10.47
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,4,5-Tetrakis-decyl-1-methylimidazol-1-ium
CID 68450106
1,1,2,4-Tetrakis-decyl-5-methylimidazol-1-ium
CID 69007509
1,1,2,4,5-Pentakis-decylimidazol-1-ium
CID 69394423
1-[(E)-octadec-9-en-9-yl]-4,5-dihydroimidazole
CID 70481755
N-dodecyl-3,3,5-trimethyl-1H-pyrrol-2-imine
CID 154085761
3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine
CID 154087421
N,1-dibutyl-3,3,5-trimethylpyrrol-2-imine
CID 154091731
N-dodecyl-5-methyl-1,3-dihydropyrrol-2-imine
CID 154121257
ethane;N-methyl-5-(4-methylpentyl)-1-propan-2-yl-3H-pyrrol-2-imine
CID 171106562
2,4,6-trimethyl-3-octadecyl-4H-pyrimidine;hydroiodide
CID 173273409
1,1,4-Tributyl-5-ethyl-2-(4-ethyloctan-4-yl)imidazol-1-ium
CID 175798520
1-methyl-1,2-bis[(E)-octadec-9-enyl]imidazol-1-ium
CID 10281828

Frequently Asked Questions

What is the IUPAC name of N,1-didodecyl-3,3,5-trimethylpyrrol-2-imine?
The IUPAC name of N,1-didodecyl-3,3,5-trimethylpyrrol-2-imine (CID 154088420) is N,1-didodecyl-3,3,5-trimethylpyrrol-2-imine.
What is the SMILES notation for N,1-didodecyl-3,3,5-trimethylpyrrol-2-imine?
The canonical SMILES for N,1-didodecyl-3,3,5-trimethylpyrrol-2-imine is CCCCCCCCCCCC/N=C1\N(CCCCCCCCCCCC)C(C)=CC1(C)C.
What is the InChIKey of N,1-didodecyl-3,3,5-trimethylpyrrol-2-imine?
The InChIKey is VQKDTOUVSPCTKZ-GCUVURNUSA-N. The full InChI is InChI=1S/C31H60N2/c1-6-8-10-12-14-16-18-20-22-24-26-32-30-31(4,5)28-29(3)33(30)27-25-23-21-19-17-15-13-11-9-7-2/h28H,6-27H2,1-5H3/b32-30-.
What are the key properties of N,1-didodecyl-3,3,5-trimethylpyrrol-2-imine?
N,1-didodecyl-3,3,5-trimethylpyrrol-2-imine has a molecular weight of 460.84 g/mol, XLogP of 10.47, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-didodecyl-3,3,5-trimethylpyrrol-2-imine is sourced from PubChem (CID 154088420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).