bis(1-butylimidazole);heptane;dihydrobromide

C21H42Br2N4 — CID 175107148

IUPACbis(1-butylimidazole);heptane;dihydrobromide
SMILESBr.Br.CCCCCCC.CCCCn1ccnc1.CCCCn1ccnc1
InChIInChI=1S/2C7H12N2.C7H16.2BrH/c2*1-2-3-5-9-6-4-8-7-9;1-3-5-7-6-4-2;;/h2*4,6-7H,2-3,5H2,1H3;3-7H2,1-2H3;2*1H
InChIKeyKHHWZUNISDILKW-UHFFFAOYSA-N
MW510.40 g/mol
LogP7.50
Rot. Bonds10

About bis(1-butylimidazole);heptane;dihydrobromide

bis(1-butylimidazole);heptane;dihydrobromide (PubChem CID 175107148) has the molecular formula C21H42Br2N4 and a molecular weight of 510.40 g/mol. Its IUPAC name is bis(1-butylimidazole);heptane;dihydrobromide.

Molecular Properties

Compound Namebis(1-butylimidazole);heptane;dihydrobromide
PubChem CID175107148
Molecular FormulaC21H42Br2N4
Molecular Weight510.40 g/mol
Exact Mass508.18
IUPAC Namebis(1-butylimidazole);heptane;dihydrobromide
SMILESBr.Br.CCCCCCC.CCCCn1ccnc1.CCCCn1ccnc1
InChIInChI=1S/2C7H12N2.C7H16.2BrH/c2*1-2-3-5-9-6-4-8-7-9;1-3-5-7-6-4-2;;/h2*4,6-7H,2-3,5H2,1H3;3-7H2,1-2H3;2*1H
InChIKeyKHHWZUNISDILKW-UHFFFAOYSA-N
XLogP7.50
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.40
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(1-butylimidazole);heptane;dihydrobromide?
The IUPAC name of bis(1-butylimidazole);heptane;dihydrobromide (CID 175107148) is bis(1-butylimidazole);heptane;dihydrobromide.
What is the SMILES notation for bis(1-butylimidazole);heptane;dihydrobromide?
The canonical SMILES for bis(1-butylimidazole);heptane;dihydrobromide is Br.Br.CCCCCCC.CCCCn1ccnc1.CCCCn1ccnc1.
What is the InChIKey of bis(1-butylimidazole);heptane;dihydrobromide?
The InChIKey is KHHWZUNISDILKW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12N2.C7H16.2BrH/c2*1-2-3-5-9-6-4-8-7-9;1-3-5-7-6-4-2;;/h2*4,6-7H,2-3,5H2,1H3;3-7H2,1-2H3;2*1H.
What are the key properties of bis(1-butylimidazole);heptane;dihydrobromide?
bis(1-butylimidazole);heptane;dihydrobromide has a molecular weight of 510.40 g/mol, XLogP of 7.50, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butylimidazole);heptane;dihydrobromide is sourced from PubChem (CID 175107148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).