N-octyl-1-pentadecan-8-yl-3H-pyrrol-2-imine

C27H52N2 — CID 166684573

IUPACN-octyl-1-pentadecan-8-yl-3H-pyrrol-2-imine
SMILESCCCCCCCC/N=C1\CC=CN1C(CCCCCCC)CCCCCCC
InChIInChI=1S/C27H52N2/c1-4-7-10-13-16-19-24-28-27-23-20-25-29(27)26(21-17-14-11-8-5-2)22-18-15-12-9-6-3/h20,25-26H,4-19,21-24H2,1-3H3/b28-27+
InChIKeyQIXOFWPLCNBBRO-BYYHNAKLSA-N
MW404.73 g/mol
LogP9.05
Rot. Bonds20

About N-octyl-1-pentadecan-8-yl-3H-pyrrol-2-imine

N-octyl-1-pentadecan-8-yl-3H-pyrrol-2-imine (PubChem CID 166684573) has the molecular formula C27H52N2 and a molecular weight of 404.73 g/mol. Its IUPAC name is N-octyl-1-pentadecan-8-yl-3H-pyrrol-2-imine.

Molecular Properties

Compound NameN-octyl-1-pentadecan-8-yl-3H-pyrrol-2-imine
PubChem CID166684573
Molecular FormulaC27H52N2
Molecular Weight404.73 g/mol
Exact Mass404.41
IUPAC NameN-octyl-1-pentadecan-8-yl-3H-pyrrol-2-imine
SMILESCCCCCCCC/N=C1\CC=CN1C(CCCCCCC)CCCCCCC
InChIInChI=1S/C27H52N2/c1-4-7-10-13-16-19-24-28-27-23-20-25-29(27)26(21-17-14-11-8-5-2)22-18-15-12-9-6-3/h20,25-26H,4-19,21-24H2,1-3H3/b28-27+
InChIKeyQIXOFWPLCNBBRO-BYYHNAKLSA-N
XLogP9.05
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.73
LogP ≤ 59.05
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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Frequently Asked Questions

What is the IUPAC name of N-octyl-1-pentadecan-8-yl-3H-pyrrol-2-imine?
The IUPAC name of N-octyl-1-pentadecan-8-yl-3H-pyrrol-2-imine (CID 166684573) is N-octyl-1-pentadecan-8-yl-3H-pyrrol-2-imine.
What is the SMILES notation for N-octyl-1-pentadecan-8-yl-3H-pyrrol-2-imine?
The canonical SMILES for N-octyl-1-pentadecan-8-yl-3H-pyrrol-2-imine is CCCCCCCC/N=C1\CC=CN1C(CCCCCCC)CCCCCCC.
What is the InChIKey of N-octyl-1-pentadecan-8-yl-3H-pyrrol-2-imine?
The InChIKey is QIXOFWPLCNBBRO-BYYHNAKLSA-N. The full InChI is InChI=1S/C27H52N2/c1-4-7-10-13-16-19-24-28-27-23-20-25-29(27)26(21-17-14-11-8-5-2)22-18-15-12-9-6-3/h20,25-26H,4-19,21-24H2,1-3H3/b28-27+.
What are the key properties of N-octyl-1-pentadecan-8-yl-3H-pyrrol-2-imine?
N-octyl-1-pentadecan-8-yl-3H-pyrrol-2-imine has a molecular weight of 404.73 g/mol, XLogP of 9.05, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-1-pentadecan-8-yl-3H-pyrrol-2-imine is sourced from PubChem (CID 166684573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).