1,5-bis(1-methylpiperidin-1-ium-1-yl)pentan-1-ol

C17H36N2O+2 — CID 66844222

IUPAC1,5-bis(1-methylpiperidin-1-ium-1-yl)pentan-1-ol
SMILESC[N+]1(CCCCC(O)[N+]2(C)CCCCC2)CCCCC1
InChIInChI=1S/C17H36N2O/c1-18(12-6-3-7-13-18)14-10-5-11-17(20)19(2)15-8-4-9-16-19/h17,20H,3-16H2,1-2H3/q+2
InChIKeyJJXHOIUHQYGRNC-UHFFFAOYSA-N
MW284.49 g/mol
LogP2.74
Rot. Bonds6

About 1,5-bis(1-methylpiperidin-1-ium-1-yl)pentan-1-ol

1,5-bis(1-methylpiperidin-1-ium-1-yl)pentan-1-ol (PubChem CID 66844222) has the molecular formula C17H36N2O+2 and a molecular weight of 284.49 g/mol. Its IUPAC name is 1,5-bis(1-methylpiperidin-1-ium-1-yl)pentan-1-ol.

Molecular Properties

Compound Name1,5-bis(1-methylpiperidin-1-ium-1-yl)pentan-1-ol
PubChem CID66844222
Molecular FormulaC17H36N2O+2
Molecular Weight284.49 g/mol
Exact Mass284.28
IUPAC Name1,5-bis(1-methylpiperidin-1-ium-1-yl)pentan-1-ol
SMILESC[N+]1(CCCCC(O)[N+]2(C)CCCCC2)CCCCC1
InChIInChI=1S/C17H36N2O/c1-18(12-6-3-7-13-18)14-10-5-11-17(20)19(2)15-8-4-9-16-19/h17,20H,3-16H2,1-2H3/q+2
InChIKeyJJXHOIUHQYGRNC-UHFFFAOYSA-N
XLogP2.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(1-methylpiperidin-1-ium-1-yl)pentan-1-ol?
The IUPAC name of 1,5-bis(1-methylpiperidin-1-ium-1-yl)pentan-1-ol (CID 66844222) is 1,5-bis(1-methylpiperidin-1-ium-1-yl)pentan-1-ol.
What is the SMILES notation for 1,5-bis(1-methylpiperidin-1-ium-1-yl)pentan-1-ol?
The canonical SMILES for 1,5-bis(1-methylpiperidin-1-ium-1-yl)pentan-1-ol is C[N+]1(CCCCC(O)[N+]2(C)CCCCC2)CCCCC1.
What is the InChIKey of 1,5-bis(1-methylpiperidin-1-ium-1-yl)pentan-1-ol?
The InChIKey is JJXHOIUHQYGRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O/c1-18(12-6-3-7-13-18)14-10-5-11-17(20)19(2)15-8-4-9-16-19/h17,20H,3-16H2,1-2H3/q+2.
What are the key properties of 1,5-bis(1-methylpiperidin-1-ium-1-yl)pentan-1-ol?
1,5-bis(1-methylpiperidin-1-ium-1-yl)pentan-1-ol has a molecular weight of 284.49 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(1-methylpiperidin-1-ium-1-yl)pentan-1-ol is sourced from PubChem (CID 66844222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).