3-(4,5-dihydro-1H-imidazol-2-yl)-4-octyldodecan-1-ol

C23H46N2O — CID 21310239

IUPAC3-(4,5-dihydro-1H-imidazol-2-yl)-4-octyldodecan-1-ol
SMILESCCCCCCCCC(CCCCCCCC)C(CCO)C1=NCCN1
InChIInChI=1S/C23H46N2O/c1-3-5-7-9-11-13-15-21(16-14-12-10-8-6-4-2)22(17-20-26)23-24-18-19-25-23/h21-22,26H,3-20H2,1-2H3,(H,24,25)
InChIKeyASAUHPOVTQCLHB-UHFFFAOYSA-N
MW366.63 g/mol
LogP6.10
Rot. Bonds18

About 3-(4,5-dihydro-1H-imidazol-2-yl)-4-octyldodecan-1-ol

3-(4,5-dihydro-1H-imidazol-2-yl)-4-octyldodecan-1-ol (PubChem CID 21310239) has the molecular formula C23H46N2O and a molecular weight of 366.63 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-yl)-4-octyldodecan-1-ol.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-yl)-4-octyldodecan-1-ol
PubChem CID21310239
Molecular FormulaC23H46N2O
Molecular Weight366.63 g/mol
Exact Mass366.36
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-yl)-4-octyldodecan-1-ol
SMILESCCCCCCCCC(CCCCCCCC)C(CCO)C1=NCCN1
InChIInChI=1S/C23H46N2O/c1-3-5-7-9-11-13-15-21(16-14-12-10-8-6-4-2)22(17-20-26)23-24-18-19-25-23/h21-22,26H,3-20H2,1-2H3,(H,24,25)
InChIKeyASAUHPOVTQCLHB-UHFFFAOYSA-N
XLogP6.10
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)-4-octyldodecan-1-ol?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)-4-octyldodecan-1-ol (CID 21310239) is 3-(4,5-dihydro-1H-imidazol-2-yl)-4-octyldodecan-1-ol.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-yl)-4-octyldodecan-1-ol?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-yl)-4-octyldodecan-1-ol is CCCCCCCCC(CCCCCCCC)C(CCO)C1=NCCN1.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-yl)-4-octyldodecan-1-ol?
The InChIKey is ASAUHPOVTQCLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2O/c1-3-5-7-9-11-13-15-21(16-14-12-10-8-6-4-2)22(17-20-26)23-24-18-19-25-23/h21-22,26H,3-20H2,1-2H3,(H,24,25).
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-yl)-4-octyldodecan-1-ol?
3-(4,5-dihydro-1H-imidazol-2-yl)-4-octyldodecan-1-ol has a molecular weight of 366.63 g/mol, XLogP of 6.10, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-2-yl)-4-octyldodecan-1-ol is sourced from PubChem (CID 21310239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).