2,8-bis(1-methylimidazol-2-yl)nonane-2,8-diol

C17H28N4O2 — CID 14040391

IUPAC2,8-bis(1-methylimidazol-2-yl)nonane-2,8-diol
SMILESCn1ccnc1C(C)(O)CCCCCC(C)(O)c1nccn1C
InChIInChI=1S/C17H28N4O2/c1-16(22,14-18-10-12-20(14)3)8-6-5-7-9-17(2,23)15-19-11-13-21(15)4/h10-13,22-23H,5-9H2,1-4H3
InChIKeyAFYHBXYOKMXDHR-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.22
Rot. Bonds8

About 2,8-bis(1-methylimidazol-2-yl)nonane-2,8-diol

2,8-bis(1-methylimidazol-2-yl)nonane-2,8-diol (PubChem CID 14040391) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2,8-bis(1-methylimidazol-2-yl)nonane-2,8-diol.

Molecular Properties

Compound Name2,8-bis(1-methylimidazol-2-yl)nonane-2,8-diol
PubChem CID14040391
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name2,8-bis(1-methylimidazol-2-yl)nonane-2,8-diol
SMILESCn1ccnc1C(C)(O)CCCCCC(C)(O)c1nccn1C
InChIInChI=1S/C17H28N4O2/c1-16(22,14-18-10-12-20(14)3)8-6-5-7-9-17(2,23)15-19-11-13-21(15)4/h10-13,22-23H,5-9H2,1-4H3
InChIKeyAFYHBXYOKMXDHR-UHFFFAOYSA-N
XLogP2.22
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,8-bis(1-methylimidazol-2-yl)nonane-2,8-diol?
The IUPAC name of 2,8-bis(1-methylimidazol-2-yl)nonane-2,8-diol (CID 14040391) is 2,8-bis(1-methylimidazol-2-yl)nonane-2,8-diol.
What is the SMILES notation for 2,8-bis(1-methylimidazol-2-yl)nonane-2,8-diol?
The canonical SMILES for 2,8-bis(1-methylimidazol-2-yl)nonane-2,8-diol is Cn1ccnc1C(C)(O)CCCCCC(C)(O)c1nccn1C.
What is the InChIKey of 2,8-bis(1-methylimidazol-2-yl)nonane-2,8-diol?
The InChIKey is AFYHBXYOKMXDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-16(22,14-18-10-12-20(14)3)8-6-5-7-9-17(2,23)15-19-11-13-21(15)4/h10-13,22-23H,5-9H2,1-4H3.
What are the key properties of 2,8-bis(1-methylimidazol-2-yl)nonane-2,8-diol?
2,8-bis(1-methylimidazol-2-yl)nonane-2,8-diol has a molecular weight of 320.44 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(1-methylimidazol-2-yl)nonane-2,8-diol is sourced from PubChem (CID 14040391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).