10-(3-methylimidazol-3-ium-1-yl)decan-1-ol bromide

C14H27BrN2O — CID 71769766

IUPAC10-(3-methylimidazol-3-ium-1-yl)decan-1-ol bromide
SMILESC[n+]1ccn(CCCCCCCCCCO)c1.[Br-]
InChIInChI=1S/C14H27N2O.BrH/c1-15-11-12-16(14-15)10-8-6-4-2-3-5-7-9-13-17;/h11-12,14,17H,2-10,13H2,1H3;1H/q+1;/p-1
InChIKeyHWMBTTDFTVUVLS-UHFFFAOYSA-M
MW319.29 g/mol
LogP-0.57
Rot. Bonds10

About 10-(3-methylimidazol-3-ium-1-yl)decan-1-ol bromide

10-(3-methylimidazol-3-ium-1-yl)decan-1-ol bromide (PubChem CID 71769766) has the molecular formula C14H27BrN2O and a molecular weight of 319.29 g/mol. Its IUPAC name is 10-(3-methylimidazol-3-ium-1-yl)decan-1-ol bromide.

Molecular Properties

Compound Name10-(3-methylimidazol-3-ium-1-yl)decan-1-ol bromide
PubChem CID71769766
Molecular FormulaC14H27BrN2O
Molecular Weight319.29 g/mol
Exact Mass318.13
IUPAC Name10-(3-methylimidazol-3-ium-1-yl)decan-1-ol bromide
SMILESC[n+]1ccn(CCCCCCCCCCO)c1.[Br-]
InChIInChI=1S/C14H27N2O.BrH/c1-15-11-12-16(14-15)10-8-6-4-2-3-5-7-9-13-17;/h11-12,14,17H,2-10,13H2,1H3;1H/q+1;/p-1
InChIKeyHWMBTTDFTVUVLS-UHFFFAOYSA-M
XLogP-0.57
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(3-methylimidazol-3-ium-1-yl)decan-1-ol bromide?
The IUPAC name of 10-(3-methylimidazol-3-ium-1-yl)decan-1-ol bromide (CID 71769766) is 10-(3-methylimidazol-3-ium-1-yl)decan-1-ol bromide.
What is the SMILES notation for 10-(3-methylimidazol-3-ium-1-yl)decan-1-ol bromide?
The canonical SMILES for 10-(3-methylimidazol-3-ium-1-yl)decan-1-ol bromide is C[n+]1ccn(CCCCCCCCCCO)c1.[Br-].
What is the InChIKey of 10-(3-methylimidazol-3-ium-1-yl)decan-1-ol bromide?
The InChIKey is HWMBTTDFTVUVLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H27N2O.BrH/c1-15-11-12-16(14-15)10-8-6-4-2-3-5-7-9-13-17;/h11-12,14,17H,2-10,13H2,1H3;1H/q+1;/p-1.
What are the key properties of 10-(3-methylimidazol-3-ium-1-yl)decan-1-ol bromide?
10-(3-methylimidazol-3-ium-1-yl)decan-1-ol bromide has a molecular weight of 319.29 g/mol, XLogP of -0.57, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-methylimidazol-3-ium-1-yl)decan-1-ol bromide is sourced from PubChem (CID 71769766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).