1-cyclohexyl-3-dodecylimidazolidin-2-imine;hydrobromide

C21H42BrN3 — CID 158363881

IUPAC1-cyclohexyl-3-dodecylimidazolidin-2-imine;hydrobromide
SMILESBr.[H]/N=C1\N(CCCCCCCCCCCC)CCN1C1CCCCC1
InChIInChI=1S/C21H41N3.BrH/c1-2-3-4-5-6-7-8-9-10-14-17-23-18-19-24(21(23)22)20-15-12-11-13-16-20;/h20,22H,2-19H2,1H3;1H/b22-21+;
InChIKeyGTUFQSPCYNXSGK-QUABFQRHSA-N
MW416.49 g/mol
LogP6.37
Rot. Bonds12

About 1-cyclohexyl-3-dodecylimidazolidin-2-imine;hydrobromide

1-cyclohexyl-3-dodecylimidazolidin-2-imine;hydrobromide (PubChem CID 158363881) has the molecular formula C21H42BrN3 and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-cyclohexyl-3-dodecylimidazolidin-2-imine;hydrobromide.

Molecular Properties

Compound Name1-cyclohexyl-3-dodecylimidazolidin-2-imine;hydrobromide
PubChem CID158363881
Molecular FormulaC21H42BrN3
Molecular Weight416.49 g/mol
Exact Mass415.26
IUPAC Name1-cyclohexyl-3-dodecylimidazolidin-2-imine;hydrobromide
SMILESBr.[H]/N=C1\N(CCCCCCCCCCCC)CCN1C1CCCCC1
InChIInChI=1S/C21H41N3.BrH/c1-2-3-4-5-6-7-8-9-10-14-17-23-18-19-24(21(23)22)20-15-12-11-13-16-20;/h20,22H,2-19H2,1H3;1H/b22-21+;
InChIKeyGTUFQSPCYNXSGK-QUABFQRHSA-N
XLogP6.37
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 56.37
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-dodecylimidazolidin-2-imine;hydrobromide?
The IUPAC name of 1-cyclohexyl-3-dodecylimidazolidin-2-imine;hydrobromide (CID 158363881) is 1-cyclohexyl-3-dodecylimidazolidin-2-imine;hydrobromide.
What is the SMILES notation for 1-cyclohexyl-3-dodecylimidazolidin-2-imine;hydrobromide?
The canonical SMILES for 1-cyclohexyl-3-dodecylimidazolidin-2-imine;hydrobromide is Br.[H]/N=C1\N(CCCCCCCCCCCC)CCN1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-dodecylimidazolidin-2-imine;hydrobromide?
The InChIKey is GTUFQSPCYNXSGK-QUABFQRHSA-N. The full InChI is InChI=1S/C21H41N3.BrH/c1-2-3-4-5-6-7-8-9-10-14-17-23-18-19-24(21(23)22)20-15-12-11-13-16-20;/h20,22H,2-19H2,1H3;1H/b22-21+;.
What are the key properties of 1-cyclohexyl-3-dodecylimidazolidin-2-imine;hydrobromide?
1-cyclohexyl-3-dodecylimidazolidin-2-imine;hydrobromide has a molecular weight of 416.49 g/mol, XLogP of 6.37, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-dodecylimidazolidin-2-imine;hydrobromide is sourced from PubChem (CID 158363881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).