4,5-bis(prop-2-enyl)-1H-imidazol-1-ium bromide

C9H13BrN2 — CID 140518297

IUPAC4,5-bis(prop-2-enyl)-1H-imidazol-1-ium bromide
SMILESC=CCC1=C(CC=C)[NH2+]C=N1.[Br-]
InChIInChI=1S/C9H12N2.BrH/c1-3-5-8-9(6-4-2)11-7-10-8;/h3-4,7H,1-2,5-6H2,(H,10,11);1H
InChIKeyMBSMMZQOVLGRFI-UHFFFAOYSA-N
MW229.12 g/mol
LogP-2.04
Rot. Bonds4

About 4,5-bis(prop-2-enyl)-1H-imidazol-1-ium bromide

4,5-bis(prop-2-enyl)-1H-imidazol-1-ium bromide (PubChem CID 140518297) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 4,5-bis(prop-2-enyl)-1H-imidazol-1-ium bromide.

Molecular Properties

Compound Name4,5-bis(prop-2-enyl)-1H-imidazol-1-ium bromide
PubChem CID140518297
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name4,5-bis(prop-2-enyl)-1H-imidazol-1-ium bromide
SMILESC=CCC1=C(CC=C)[NH2+]C=N1.[Br-]
InChIInChI=1S/C9H12N2.BrH/c1-3-5-8-9(6-4-2)11-7-10-8;/h3-4,7H,1-2,5-6H2,(H,10,11);1H
InChIKeyMBSMMZQOVLGRFI-UHFFFAOYSA-N
XLogP-2.04
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 5-2.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N-[(Z)-pent-2-en-3-yl]methanimidamide
CID 137447718
N'-methyl-N-[(E)-pent-2-en-3-yl]methanimidamide
CID 138528162
4,5-bis(prop-2-enyl)-1H-imidazol-1-ium chloride
CID 140633020
N'-methyl-N-[(E)-pent-2-en-2-yl]methanimidamide
CID 143700359
N'-methyl-N-[(2E,6E)-octa-2,6-dien-2-yl]methanimidamide
CID 146356832
N-[(3E)-hexa-3,5-dien-3-yl]-N'-methylmethanimidamide
CID 148226109
Cyclopenta-1,3-dien-1-yl-[(cyclopenta-1,3-dien-1-ylamino)methylidene]azanium
CID 164793032
N,N'-di(cyclopenta-1,3-dien-1-yl)methanimidamide
CID 164793033

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(prop-2-enyl)-1H-imidazol-1-ium bromide?
The IUPAC name of 4,5-bis(prop-2-enyl)-1H-imidazol-1-ium bromide (CID 140518297) is 4,5-bis(prop-2-enyl)-1H-imidazol-1-ium bromide.
What is the SMILES notation for 4,5-bis(prop-2-enyl)-1H-imidazol-1-ium bromide?
The canonical SMILES for 4,5-bis(prop-2-enyl)-1H-imidazol-1-ium bromide is C=CCC1=C(CC=C)[NH2+]C=N1.[Br-].
What is the InChIKey of 4,5-bis(prop-2-enyl)-1H-imidazol-1-ium bromide?
The InChIKey is MBSMMZQOVLGRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2.BrH/c1-3-5-8-9(6-4-2)11-7-10-8;/h3-4,7H,1-2,5-6H2,(H,10,11);1H.
What are the key properties of 4,5-bis(prop-2-enyl)-1H-imidazol-1-ium bromide?
4,5-bis(prop-2-enyl)-1H-imidazol-1-ium bromide has a molecular weight of 229.12 g/mol, XLogP of -2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(prop-2-enyl)-1H-imidazol-1-ium bromide is sourced from PubChem (CID 140518297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).