3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide

C21H34Br2N6 — CID 159249638

IUPAC3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide
SMILESCCn1cc[n+](CCCN)c1.NCCCn1cc[n+](Cc2ccccc2)c1.[Br-].[Br-]
InChIInChI=1S/C13H18N3.C8H16N3.2BrH/c14-7-4-8-15-9-10-16(12-15)11-13-5-2-1-3-6-13;1-2-10-6-7-11(8-10)5-3-4-9;;/h1-3,5-6,9-10,12H,4,7-8,11,14H2;6-8H,2-5,9H2,1H3;2*1H/q2*+1;;/p-2
InChIKeyKVCVYLNGCIKMNW-UHFFFAOYSA-L
MW530.35 g/mol
LogP-4.68
Rot. Bonds9

About 3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide

3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide (PubChem CID 159249638) has the molecular formula C21H34Br2N6 and a molecular weight of 530.35 g/mol. Its IUPAC name is 3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide.

Molecular Properties

Compound Name3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide
PubChem CID159249638
Molecular FormulaC21H34Br2N6
Molecular Weight530.35 g/mol
Exact Mass528.12
IUPAC Name3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide
SMILESCCn1cc[n+](CCCN)c1.NCCCn1cc[n+](Cc2ccccc2)c1.[Br-].[Br-]
InChIInChI=1S/C13H18N3.C8H16N3.2BrH/c14-7-4-8-15-9-10-16(12-15)11-13-5-2-1-3-6-13;1-2-10-6-7-11(8-10)5-3-4-9;;/h1-3,5-6,9-10,12H,4,7-8,11,14H2;6-8H,2-5,9H2,1H3;2*1H/q2*+1;;/p-2
InChIKeyKVCVYLNGCIKMNW-UHFFFAOYSA-L
XLogP-4.68
TPSA69.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.35
LogP ≤ 5-4.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide
CID 87121283
3-[3-[[1-(3-aminopropyl)pyridin-1-ium-3-yl]methyl]imidazol-3-ium-1-yl]propan-1-amine
CID 139242308
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
1-benzyl-3-propylimidazol-1-ium
CID 87808190
1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride
CID 23182143
1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate
CID 171853577
1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium
CID 139081696
1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide
CID 88794670
1-butyl-3-ethylimidazol-1-ium
CID 10313448
1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
CID 123715886
2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]ethanethiol bromide
CID 126664879

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide?
The IUPAC name of 3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide (CID 159249638) is 3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide.
What is the SMILES notation for 3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide?
The canonical SMILES for 3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide is CCn1cc[n+](CCCN)c1.NCCCn1cc[n+](Cc2ccccc2)c1.[Br-].[Br-].
What is the InChIKey of 3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide?
The InChIKey is KVCVYLNGCIKMNW-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H18N3.C8H16N3.2BrH/c14-7-4-8-15-9-10-16(12-15)11-13-5-2-1-3-6-13;1-2-10-6-7-11(8-10)5-3-4-9;;/h1-3,5-6,9-10,12H,4,7-8,11,14H2;6-8H,2-5,9H2,1H3;2*1H/q2*+1;;/p-2.
What are the key properties of 3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide?
3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide has a molecular weight of 530.35 g/mol, XLogP of -4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide is sourced from PubChem (CID 159249638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).