5-[3-(5-bromopentyl)-4,5-bis(4-methoxyphenyl)imidazol-3-ium-1-yl]pentan-1-ol bromide

C27H36Br2N2O3 — CID 171487194

IUPAC5-[3-(5-bromopentyl)-4,5-bis(4-methoxyphenyl)imidazol-3-ium-1-yl]pentan-1-ol bromide
SMILESCOc1ccc(-c2c(-c3ccc(OC)cc3)[n+](CCCCCBr)cn2CCCCCO)cc1.[Br-]
InChIInChI=1S/C27H36BrN2O3.BrH/c1-32-24-13-9-22(10-14-24)26-27(23-11-15-25(33-2)16-12-23)30(19-7-4-8-20-31)21-29(26)18-6-3-5-17-28;/h9-16,21,31H,3-8,17-20H2,1-2H3;1H/q+1;/p-1
InChIKeyKYPARNISSBDXNA-UHFFFAOYSA-M
MW596.40 g/mol
LogP2.86
Rot. Bonds14

About 5-[3-(5-bromopentyl)-4,5-bis(4-methoxyphenyl)imidazol-3-ium-1-yl]pentan-1-ol bromide

5-[3-(5-bromopentyl)-4,5-bis(4-methoxyphenyl)imidazol-3-ium-1-yl]pentan-1-ol bromide (PubChem CID 171487194) has the molecular formula C27H36Br2N2O3 and a molecular weight of 596.40 g/mol. Its IUPAC name is 5-[3-(5-bromopentyl)-4,5-bis(4-methoxyphenyl)imidazol-3-ium-1-yl]pentan-1-ol bromide.

Molecular Properties

Compound Name5-[3-(5-bromopentyl)-4,5-bis(4-methoxyphenyl)imidazol-3-ium-1-yl]pentan-1-ol bromide
PubChem CID171487194
Molecular FormulaC27H36Br2N2O3
Molecular Weight596.40 g/mol
Exact Mass594.11
IUPAC Name5-[3-(5-bromopentyl)-4,5-bis(4-methoxyphenyl)imidazol-3-ium-1-yl]pentan-1-ol bromide
SMILESCOc1ccc(-c2c(-c3ccc(OC)cc3)[n+](CCCCCBr)cn2CCCCCO)cc1.[Br-]
InChIInChI=1S/C27H36BrN2O3.BrH/c1-32-24-13-9-22(10-14-24)26-27(23-11-15-25(33-2)16-12-23)30(19-7-4-8-20-31)21-29(26)18-6-3-5-17-28;/h9-16,21,31H,3-8,17-20H2,1-2H3;1H/q+1;/p-1
InChIKeyKYPARNISSBDXNA-UHFFFAOYSA-M
XLogP2.86
TPSA47.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-bromopentyl)-4,5-bis(4-methoxyphenyl)imidazol-3-ium-1-yl]pentan-1-ol bromide?
The IUPAC name of 5-[3-(5-bromopentyl)-4,5-bis(4-methoxyphenyl)imidazol-3-ium-1-yl]pentan-1-ol bromide (CID 171487194) is 5-[3-(5-bromopentyl)-4,5-bis(4-methoxyphenyl)imidazol-3-ium-1-yl]pentan-1-ol bromide.
What is the SMILES notation for 5-[3-(5-bromopentyl)-4,5-bis(4-methoxyphenyl)imidazol-3-ium-1-yl]pentan-1-ol bromide?
The canonical SMILES for 5-[3-(5-bromopentyl)-4,5-bis(4-methoxyphenyl)imidazol-3-ium-1-yl]pentan-1-ol bromide is COc1ccc(-c2c(-c3ccc(OC)cc3)[n+](CCCCCBr)cn2CCCCCO)cc1.[Br-].
What is the InChIKey of 5-[3-(5-bromopentyl)-4,5-bis(4-methoxyphenyl)imidazol-3-ium-1-yl]pentan-1-ol bromide?
The InChIKey is KYPARNISSBDXNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H36BrN2O3.BrH/c1-32-24-13-9-22(10-14-24)26-27(23-11-15-25(33-2)16-12-23)30(19-7-4-8-20-31)21-29(26)18-6-3-5-17-28;/h9-16,21,31H,3-8,17-20H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 5-[3-(5-bromopentyl)-4,5-bis(4-methoxyphenyl)imidazol-3-ium-1-yl]pentan-1-ol bromide?
5-[3-(5-bromopentyl)-4,5-bis(4-methoxyphenyl)imidazol-3-ium-1-yl]pentan-1-ol bromide has a molecular weight of 596.40 g/mol, XLogP of 2.86, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-bromopentyl)-4,5-bis(4-methoxyphenyl)imidazol-3-ium-1-yl]pentan-1-ol bromide is sourced from PubChem (CID 171487194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).