[1-[16-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]hexadecyl]-1-methylpiperidin-1-ium-3-yl]methanol

C30H62N2O2+2 — CID 59839691

IUPAC[1-[16-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]hexadecyl]-1-methylpiperidin-1-ium-3-yl]methanol
SMILESC[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCCC(CO)C2)CCCC(CO)C1
InChIInChI=1S/C30H62N2O2/c1-31(23-17-19-29(25-31)27-33)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-32(2)24-18-20-30(26-32)28-34/h29-30,33-34H,3-28H2,1-2H3/q+2
InChIKeyCAMNTPIJENQWOX-UHFFFAOYSA-N
MW482.84 g/mol
LogP6.15
Rot. Bonds19

About [1-[16-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]hexadecyl]-1-methylpiperidin-1-ium-3-yl]methanol

[1-[16-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]hexadecyl]-1-methylpiperidin-1-ium-3-yl]methanol (PubChem CID 59839691) has the molecular formula C30H62N2O2+2 and a molecular weight of 482.84 g/mol. Its IUPAC name is [1-[16-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]hexadecyl]-1-methylpiperidin-1-ium-3-yl]methanol.

Molecular Properties

Compound Name[1-[16-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]hexadecyl]-1-methylpiperidin-1-ium-3-yl]methanol
PubChem CID59839691
Molecular FormulaC30H62N2O2+2
Molecular Weight482.84 g/mol
Exact Mass482.48
IUPAC Name[1-[16-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]hexadecyl]-1-methylpiperidin-1-ium-3-yl]methanol
SMILESC[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCCC(CO)C2)CCCC(CO)C1
InChIInChI=1S/C30H62N2O2/c1-31(23-17-19-29(25-31)27-33)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-32(2)24-18-20-30(26-32)28-34/h29-30,33-34H,3-28H2,1-2H3/q+2
InChIKeyCAMNTPIJENQWOX-UHFFFAOYSA-N
XLogP6.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.84
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[16-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]hexadecyl]-1-methylpiperidin-1-ium-3-yl]methanol?
The IUPAC name of [1-[16-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]hexadecyl]-1-methylpiperidin-1-ium-3-yl]methanol (CID 59839691) is [1-[16-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]hexadecyl]-1-methylpiperidin-1-ium-3-yl]methanol.
What is the SMILES notation for [1-[16-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]hexadecyl]-1-methylpiperidin-1-ium-3-yl]methanol?
The canonical SMILES for [1-[16-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]hexadecyl]-1-methylpiperidin-1-ium-3-yl]methanol is C[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCCC(CO)C2)CCCC(CO)C1.
What is the InChIKey of [1-[16-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]hexadecyl]-1-methylpiperidin-1-ium-3-yl]methanol?
The InChIKey is CAMNTPIJENQWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62N2O2/c1-31(23-17-19-29(25-31)27-33)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-32(2)24-18-20-30(26-32)28-34/h29-30,33-34H,3-28H2,1-2H3/q+2.
What are the key properties of [1-[16-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]hexadecyl]-1-methylpiperidin-1-ium-3-yl]methanol?
[1-[16-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]hexadecyl]-1-methylpiperidin-1-ium-3-yl]methanol has a molecular weight of 482.84 g/mol, XLogP of 6.15, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[16-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]hexadecyl]-1-methylpiperidin-1-ium-3-yl]methanol is sourced from PubChem (CID 59839691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).