1-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]quinolin-1-ium

C36H60NO3+ — CID 14785934

IUPAC1-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]quinolin-1-ium
SMILESCCCCCCCCCCCCCCCCCC1OCC(COCCCCCC[n+]2cccc3ccccc32)O1
InChIInChI=1S/C36H60NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-36-39-32-34(40-36)31-38-30-22-17-16-21-28-37-29-23-25-33-24-19-20-26-35(33)37/h19-20,23-26,29,34,36H,2-18,21-22,27-28,30-32H2,1H3/q+1
InChIKeySLYVAOXOXMLXLZ-UHFFFAOYSA-N
MW554.88 g/mol
LogP9.71
Rot. Bonds25

About 1-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]quinolin-1-ium

1-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]quinolin-1-ium (PubChem CID 14785934) has the molecular formula C36H60NO3+ and a molecular weight of 554.88 g/mol. Its IUPAC name is 1-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]quinolin-1-ium.

Molecular Properties

Compound Name1-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]quinolin-1-ium
PubChem CID14785934
Molecular FormulaC36H60NO3+
Molecular Weight554.88 g/mol
Exact Mass554.46
IUPAC Name1-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]quinolin-1-ium
SMILESCCCCCCCCCCCCCCCCCC1OCC(COCCCCCC[n+]2cccc3ccccc32)O1
InChIInChI=1S/C36H60NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-36-39-32-34(40-36)31-38-30-22-17-16-21-28-37-29-23-25-33-24-19-20-26-35(33)37/h19-20,23-26,29,34,36H,2-18,21-22,27-28,30-32H2,1H3/q+1
InChIKeySLYVAOXOXMLXLZ-UHFFFAOYSA-N
XLogP9.71
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.88
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]quinolin-1-ium?
The IUPAC name of 1-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]quinolin-1-ium (CID 14785934) is 1-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]quinolin-1-ium.
What is the SMILES notation for 1-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]quinolin-1-ium?
The canonical SMILES for 1-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]quinolin-1-ium is CCCCCCCCCCCCCCCCCC1OCC(COCCCCCC[n+]2cccc3ccccc32)O1.
What is the InChIKey of 1-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]quinolin-1-ium?
The InChIKey is SLYVAOXOXMLXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-36-39-32-34(40-36)31-38-30-22-17-16-21-28-37-29-23-25-33-24-19-20-26-35(33)37/h19-20,23-26,29,34,36H,2-18,21-22,27-28,30-32H2,1H3/q+1.
What are the key properties of 1-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]quinolin-1-ium?
1-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]quinolin-1-ium has a molecular weight of 554.88 g/mol, XLogP of 9.71, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]quinolin-1-ium is sourced from PubChem (CID 14785934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).