1-ethenyl-3-[12-(1-ethenylpyrrol-3-yl)dodecyl]-2H-imidazole;1-ethyl-3-methyl-2H-imidazole;dibromide;chloride

C29H49Br2ClN5-3 — CID 162277526

IUPAC1-ethenyl-3-[12-(1-ethenylpyrrol-3-yl)dodecyl]-2H-imidazole;1-ethyl-3-methyl-2H-imidazole;dibromide;chloride
SMILESC=CN1C=CN(CCCCCCCCCCCCc2ccn(C=C)c2)C1.CCN1C=CN(C)C1.[Br-].[Br-].[Cl-]
InChIInChI=1S/C23H37N3.C6H12N2.2BrH.ClH/c1-3-24-18-16-23(21-24)15-13-11-9-7-5-6-8-10-12-14-17-26-20-19-25(4-2)22-26;1-3-8-5-4-7(2)6-8;;;/h3-4,16,18-21H,1-2,5-15,17,22H2;4-5H,3,6H2,1-2H3;3*1H/p-3
InChIKeyDCBLEAVLPWUQAQ-UHFFFAOYSA-K
MW663.01 g/mol
LogP-2.08
Rot. Bonds16

About 1-ethenyl-3-[12-(1-ethenylpyrrol-3-yl)dodecyl]-2H-imidazole;1-ethyl-3-methyl-2H-imidazole;dibromide;chloride

1-ethenyl-3-[12-(1-ethenylpyrrol-3-yl)dodecyl]-2H-imidazole;1-ethyl-3-methyl-2H-imidazole;dibromide;chloride (PubChem CID 162277526) has the molecular formula C29H49Br2ClN5-3 and a molecular weight of 663.01 g/mol. Its IUPAC name is 1-ethenyl-3-[12-(1-ethenylpyrrol-3-yl)dodecyl]-2H-imidazole;1-ethyl-3-methyl-2H-imidazole;dibromide;chloride.

Molecular Properties

Compound Name1-ethenyl-3-[12-(1-ethenylpyrrol-3-yl)dodecyl]-2H-imidazole;1-ethyl-3-methyl-2H-imidazole;dibromide;chloride
PubChem CID162277526
Molecular FormulaC29H49Br2ClN5-3
Molecular Weight663.01 g/mol
Exact Mass660.21
IUPAC Name1-ethenyl-3-[12-(1-ethenylpyrrol-3-yl)dodecyl]-2H-imidazole;1-ethyl-3-methyl-2H-imidazole;dibromide;chloride
SMILESC=CN1C=CN(CCCCCCCCCCCCc2ccn(C=C)c2)C1.CCN1C=CN(C)C1.[Br-].[Br-].[Cl-]
InChIInChI=1S/C23H37N3.C6H12N2.2BrH.ClH/c1-3-24-18-16-23(21-24)15-13-11-9-7-5-6-8-10-12-14-17-26-20-19-25(4-2)22-26;1-3-8-5-4-7(2)6-8;;;/h3-4,16,18-21H,1-2,5-15,17,22H2;4-5H,3,6H2,1-2H3;3*1H/p-3
InChIKeyDCBLEAVLPWUQAQ-UHFFFAOYSA-K
XLogP-2.08
TPSA17.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.01
LogP ≤ 5-2.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethenyl-3-[(3-ethenyl-2H-imidazol-1-yl)methyl]-2H-imidazole;1-ethenyl-3-[(3-methyl-2H-imidazol-1-yl)methyl]-2H-imidazole
CID 162277531
1-ethenyl-3-pentyl-2H-imidazole
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CID 175189511
1-decyl-3-ethenyl-2H-imidazole;prop-2-enoic acid;hydrobromide
CID 175052158
1-hexyl-3-methyl-2H-imidazole
CID 18513318
1-methyl-3-nonadecyl-2H-imidazole
CID 69396698
1-methyl-3-octadecyl-2H-imidazole;hydrochloride
CID 173017387
1-decyl-3-methyl-2H-imidazole;hydrofluoride
CID 174870192
1-methyl-3-tridecyl-2H-imidazole;hydrochloride
CID 175556841
1-methyl-3-octyl-2H-imidazole;hydrate
CID 172807129

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-[12-(1-ethenylpyrrol-3-yl)dodecyl]-2H-imidazole;1-ethyl-3-methyl-2H-imidazole;dibromide;chloride?
The IUPAC name of 1-ethenyl-3-[12-(1-ethenylpyrrol-3-yl)dodecyl]-2H-imidazole;1-ethyl-3-methyl-2H-imidazole;dibromide;chloride (CID 162277526) is 1-ethenyl-3-[12-(1-ethenylpyrrol-3-yl)dodecyl]-2H-imidazole;1-ethyl-3-methyl-2H-imidazole;dibromide;chloride.
What is the SMILES notation for 1-ethenyl-3-[12-(1-ethenylpyrrol-3-yl)dodecyl]-2H-imidazole;1-ethyl-3-methyl-2H-imidazole;dibromide;chloride?
The canonical SMILES for 1-ethenyl-3-[12-(1-ethenylpyrrol-3-yl)dodecyl]-2H-imidazole;1-ethyl-3-methyl-2H-imidazole;dibromide;chloride is C=CN1C=CN(CCCCCCCCCCCCc2ccn(C=C)c2)C1.CCN1C=CN(C)C1.[Br-].[Br-].[Cl-].
What is the InChIKey of 1-ethenyl-3-[12-(1-ethenylpyrrol-3-yl)dodecyl]-2H-imidazole;1-ethyl-3-methyl-2H-imidazole;dibromide;chloride?
The InChIKey is DCBLEAVLPWUQAQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H37N3.C6H12N2.2BrH.ClH/c1-3-24-18-16-23(21-24)15-13-11-9-7-5-6-8-10-12-14-17-26-20-19-25(4-2)22-26;1-3-8-5-4-7(2)6-8;;;/h3-4,16,18-21H,1-2,5-15,17,22H2;4-5H,3,6H2,1-2H3;3*1H/p-3.
What are the key properties of 1-ethenyl-3-[12-(1-ethenylpyrrol-3-yl)dodecyl]-2H-imidazole;1-ethyl-3-methyl-2H-imidazole;dibromide;chloride?
1-ethenyl-3-[12-(1-ethenylpyrrol-3-yl)dodecyl]-2H-imidazole;1-ethyl-3-methyl-2H-imidazole;dibromide;chloride has a molecular weight of 663.01 g/mol, XLogP of -2.08, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-[12-(1-ethenylpyrrol-3-yl)dodecyl]-2H-imidazole;1-ethyl-3-methyl-2H-imidazole;dibromide;chloride is sourced from PubChem (CID 162277526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).