3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine

C25H48N2 — CID 154087421

IUPAC3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine
SMILESCCCCCCCCCCCCCCCCCC/N=C1\NC(C)=CC1(C)C
InChIInChI=1S/C25H48N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-24-25(3,4)22-23(2)27-24/h22H,5-21H2,1-4H3,(H,26,27)
InChIKeyOXLZQDIFPSMHMX-UHFFFAOYSA-N
MW376.67 g/mol
LogP8.18
Rot. Bonds17

About 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine

3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine (PubChem CID 154087421) has the molecular formula C25H48N2 and a molecular weight of 376.67 g/mol. Its IUPAC name is 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine.

Molecular Properties

Compound Name3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine
PubChem CID154087421
Molecular FormulaC25H48N2
Molecular Weight376.67 g/mol
Exact Mass376.38
IUPAC Name3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine
SMILESCCCCCCCCCCCCCCCCCC/N=C1\NC(C)=CC1(C)C
InChIInChI=1S/C25H48N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-24-25(3,4)22-23(2)27-24/h22H,5-21H2,1-4H3,(H,26,27)
InChIKeyOXLZQDIFPSMHMX-UHFFFAOYSA-N
XLogP8.18
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hexyl-2,4,6-trimethyl-1H-pyridine
CID 101151039
acetic acid;6,6-dimethyl-2-N-[(4-methylphenyl)methyl]-4-N-nonyl-1,3,5-triazinane-2,4-diimine
CID 135931742
6,6-dimethyl-4-N-nonyl-2-N-(2-phenylethyl)-1,3,5-triazinane-2,4-diimine
CID 135931710
2,6-dichloro-N-octyl-1,3-dihydrotriazin-4-imine
CID 135784100
4-N,6-N-dibutyl-1,2,3,5-tetrazinane-4,6-diimine
CID 163513706
4-ethyl-N-hexyl-4-methyl-1,3-thiazinan-2-imine
CID 136757061
6-decylimino-2,2-dimethyl-3-[(4-methylphenyl)methyl]-1H-1,3,5-triazin-4-amine
CID 135879934
N-heptyl-1-[4-(4-heptylimino-1-pyridinyl)butyl]pyridin-4-imine
CID 13408472
2-pentylimino-1,3-oxazolidin-4-one
CID 136954888
N,1-di(nonyl)pyridin-4-imine
CID 14198651
N-decyl-1-[12-(4-decylimino-1-pyridinyl)dodecyl]pyridin-4-imine
CID 13408540
hexacosane;octacosane
CID 158944700

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine?
The IUPAC name of 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine (CID 154087421) is 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine.
What is the SMILES notation for 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine?
The canonical SMILES for 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine is CCCCCCCCCCCCCCCCCC/N=C1\NC(C)=CC1(C)C.
What is the InChIKey of 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine?
The InChIKey is OXLZQDIFPSMHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-24-25(3,4)22-23(2)27-24/h22H,5-21H2,1-4H3,(H,26,27).
What are the key properties of 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine?
3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine has a molecular weight of 376.67 g/mol, XLogP of 8.18, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine is sourced from PubChem (CID 154087421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).