3-[1-methyl-4,4-bis[(Z)-octadec-9-enoxy]piperidin-1-ium-1-yl]propan-1-amine

C45H89N2O2+ — CID 66660986

IUPAC3-[1-methyl-4,4-bis[(Z)-octadec-9-enoxy]piperidin-1-ium-1-yl]propan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOC1(OCCCCCCCC/C=C\CCCCCCCC)CC[N+](C)(CCCN)CC1
InChIInChI=1S/C45H89N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-43-48-45(37-41-47(3,42-38-45)40-36-39-46)49-44-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-44,46H2,1-3H3/q+1/b20-18-,21-19-
InChIKeyZYBKUJSAFVVXFR-AUYXYSRISA-N
MW690.22 g/mol
LogP13.38
Rot. Bonds37

About 3-[1-methyl-4,4-bis[(Z)-octadec-9-enoxy]piperidin-1-ium-1-yl]propan-1-amine

3-[1-methyl-4,4-bis[(Z)-octadec-9-enoxy]piperidin-1-ium-1-yl]propan-1-amine (PubChem CID 66660986) has the molecular formula C45H89N2O2+ and a molecular weight of 690.22 g/mol. Its IUPAC name is 3-[1-methyl-4,4-bis[(Z)-octadec-9-enoxy]piperidin-1-ium-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-methyl-4,4-bis[(Z)-octadec-9-enoxy]piperidin-1-ium-1-yl]propan-1-amine
PubChem CID66660986
Molecular FormulaC45H89N2O2+
Molecular Weight690.22 g/mol
Exact Mass689.69
IUPAC Name3-[1-methyl-4,4-bis[(Z)-octadec-9-enoxy]piperidin-1-ium-1-yl]propan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOC1(OCCCCCCCC/C=C\CCCCCCCC)CC[N+](C)(CCCN)CC1
InChIInChI=1S/C45H89N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-43-48-45(37-41-47(3,42-38-45)40-36-39-46)49-44-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-44,46H2,1-3H3/q+1/b20-18-,21-19-
InChIKeyZYBKUJSAFVVXFR-AUYXYSRISA-N
XLogP13.38
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.22
LogP ≤ 513.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-4,4-bis[(Z)-octadec-9-enoxy]piperidin-1-ium-1-yl]propan-1-amine?
The IUPAC name of 3-[1-methyl-4,4-bis[(Z)-octadec-9-enoxy]piperidin-1-ium-1-yl]propan-1-amine (CID 66660986) is 3-[1-methyl-4,4-bis[(Z)-octadec-9-enoxy]piperidin-1-ium-1-yl]propan-1-amine.
What is the SMILES notation for 3-[1-methyl-4,4-bis[(Z)-octadec-9-enoxy]piperidin-1-ium-1-yl]propan-1-amine?
The canonical SMILES for 3-[1-methyl-4,4-bis[(Z)-octadec-9-enoxy]piperidin-1-ium-1-yl]propan-1-amine is CCCCCCCC/C=C\CCCCCCCCOC1(OCCCCCCCC/C=C\CCCCCCCC)CC[N+](C)(CCCN)CC1.
What is the InChIKey of 3-[1-methyl-4,4-bis[(Z)-octadec-9-enoxy]piperidin-1-ium-1-yl]propan-1-amine?
The InChIKey is ZYBKUJSAFVVXFR-AUYXYSRISA-N. The full InChI is InChI=1S/C45H89N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-43-48-45(37-41-47(3,42-38-45)40-36-39-46)49-44-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-44,46H2,1-3H3/q+1/b20-18-,21-19-.
What are the key properties of 3-[1-methyl-4,4-bis[(Z)-octadec-9-enoxy]piperidin-1-ium-1-yl]propan-1-amine?
3-[1-methyl-4,4-bis[(Z)-octadec-9-enoxy]piperidin-1-ium-1-yl]propan-1-amine has a molecular weight of 690.22 g/mol, XLogP of 13.38, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-4,4-bis[(Z)-octadec-9-enoxy]piperidin-1-ium-1-yl]propan-1-amine is sourced from PubChem (CID 66660986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).