1-heptadecan-2-yl-2-nonan-5-ylimidazole

C29H56N2 — CID 69408665

IUPAC1-heptadecan-2-yl-2-nonan-5-ylimidazole
SMILESCCCCCCCCCCCCCCCC(C)n1ccnc1C(CCCC)CCCC
InChIInChI=1S/C29H56N2/c1-5-8-11-12-13-14-15-16-17-18-19-20-21-22-27(4)31-26-25-30-29(31)28(23-9-6-2)24-10-7-3/h25-28H,5-24H2,1-4H3
InChIKeyNSVIGJXPHBQRCB-UHFFFAOYSA-N
MW432.78 g/mol
LogP10.39
Rot. Bonds22

About 1-heptadecan-2-yl-2-nonan-5-ylimidazole

1-heptadecan-2-yl-2-nonan-5-ylimidazole (PubChem CID 69408665) has the molecular formula C29H56N2 and a molecular weight of 432.78 g/mol. Its IUPAC name is 1-heptadecan-2-yl-2-nonan-5-ylimidazole.

Molecular Properties

Compound Name1-heptadecan-2-yl-2-nonan-5-ylimidazole
PubChem CID69408665
Molecular FormulaC29H56N2
Molecular Weight432.78 g/mol
Exact Mass432.44
IUPAC Name1-heptadecan-2-yl-2-nonan-5-ylimidazole
SMILESCCCCCCCCCCCCCCCC(C)n1ccnc1C(CCCC)CCCC
InChIInChI=1S/C29H56N2/c1-5-8-11-12-13-14-15-16-17-18-19-20-21-22-27(4)31-26-25-30-29(31)28(23-9-6-2)24-10-7-3/h25-28H,5-24H2,1-4H3
InChIKeyNSVIGJXPHBQRCB-UHFFFAOYSA-N
XLogP10.39
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.78
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-heptadecan-2-yl-2-icosan-5-ylimidazole
CID 69405670
2-nonacosan-15-yl-1-octan-2-ylimidazole
CID 69409721
1-octadecan-2-yl-2-pentacosan-13-ylimidazole
CID 69406789
2-nonacosan-12-yl-1-octadecan-2-ylimidazole
CID 69409675
2-docosan-10-yl-1-nonan-2-ylimidazole
CID 69405990
1-hexadecan-2-yl-2-pentacosan-10-ylimidazole
CID 69408468
1-pentadecan-2-yl-2-pentadecan-7-ylimidazole
CID 69405827
2-henicosan-6-yl-1-nonadecan-2-ylimidazole
CID 69406536
1-nonadecan-2-yl-2-triacontan-12-ylimidazole
CID 69403792
1-pentadecan-2-yl-2-tetratriacontan-17-ylimidazole
CID 69406632
2-docosan-4-yl-1-pentadecan-2-ylimidazole
CID 69408577
2-docosan-4-yl-1-heptan-2-ylimidazole
CID 69407508

Frequently Asked Questions

What is the IUPAC name of 1-heptadecan-2-yl-2-nonan-5-ylimidazole?
The IUPAC name of 1-heptadecan-2-yl-2-nonan-5-ylimidazole (CID 69408665) is 1-heptadecan-2-yl-2-nonan-5-ylimidazole.
What is the SMILES notation for 1-heptadecan-2-yl-2-nonan-5-ylimidazole?
The canonical SMILES for 1-heptadecan-2-yl-2-nonan-5-ylimidazole is CCCCCCCCCCCCCCCC(C)n1ccnc1C(CCCC)CCCC.
What is the InChIKey of 1-heptadecan-2-yl-2-nonan-5-ylimidazole?
The InChIKey is NSVIGJXPHBQRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56N2/c1-5-8-11-12-13-14-15-16-17-18-19-20-21-22-27(4)31-26-25-30-29(31)28(23-9-6-2)24-10-7-3/h25-28H,5-24H2,1-4H3.
What are the key properties of 1-heptadecan-2-yl-2-nonan-5-ylimidazole?
1-heptadecan-2-yl-2-nonan-5-ylimidazole has a molecular weight of 432.78 g/mol, XLogP of 10.39, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadecan-2-yl-2-nonan-5-ylimidazole is sourced from PubChem (CID 69408665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).