(2-heptadecyl-1,3-dioxolan-4-yl)methyl 4-quinolin-1-ium-1-ylbutanoate chloride

C34H54ClNO4 — CID 14611282

IUPAC(2-heptadecyl-1,3-dioxolan-4-yl)methyl 4-quinolin-1-ium-1-ylbutanoate chloride
SMILESCCCCCCCCCCCCCCCCCC1OCC(COC(=O)CCC[n+]2cccc3ccccc32)O1.[Cl-]
InChIInChI=1S/C34H54NO4.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-34-38-29-31(39-34)28-37-33(36)24-20-27-35-26-19-22-30-21-17-18-23-32(30)35;/h17-19,21-23,26,31,34H,2-16,20,24-25,27-29H2,1H3;1H/q+1;/p-1
InChIKeyXMWJHFKNSVZRBM-UHFFFAOYSA-M
MW576.26 g/mol
LogP5.46
Rot. Bonds22

About (2-heptadecyl-1,3-dioxolan-4-yl)methyl 4-quinolin-1-ium-1-ylbutanoate chloride

(2-heptadecyl-1,3-dioxolan-4-yl)methyl 4-quinolin-1-ium-1-ylbutanoate chloride (PubChem CID 14611282) has the molecular formula C34H54ClNO4 and a molecular weight of 576.26 g/mol. Its IUPAC name is (2-heptadecyl-1,3-dioxolan-4-yl)methyl 4-quinolin-1-ium-1-ylbutanoate chloride.

Molecular Properties

Compound Name(2-heptadecyl-1,3-dioxolan-4-yl)methyl 4-quinolin-1-ium-1-ylbutanoate chloride
PubChem CID14611282
Molecular FormulaC34H54ClNO4
Molecular Weight576.26 g/mol
Exact Mass575.37
IUPAC Name(2-heptadecyl-1,3-dioxolan-4-yl)methyl 4-quinolin-1-ium-1-ylbutanoate chloride
SMILESCCCCCCCCCCCCCCCCCC1OCC(COC(=O)CCC[n+]2cccc3ccccc32)O1.[Cl-]
InChIInChI=1S/C34H54NO4.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-34-38-29-31(39-34)28-37-33(36)24-20-27-35-26-19-22-30-21-17-18-23-32(30)35;/h17-19,21-23,26,31,34H,2-16,20,24-25,27-29H2,1H3;1H/q+1;/p-1
InChIKeyXMWJHFKNSVZRBM-UHFFFAOYSA-M
XLogP5.46
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.26
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2-heptadecyl-1,3-dioxolan-4-yl)methyl 4-quinolin-1-ium-1-ylbutanoate chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-quinolin-1-ium-1-ylhexanoate;4-methylbenzenesulfonate
CID 88528117
[(2R,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate
CID 88528090
[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate
CID 88528173
[(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate
CID 88527928
(2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate
CID 19983304
4-methylbenzenesulfonate;[(2S,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 7-(1,3-thiazol-3-ium-3-yl)heptanoate
CID 88528215
(2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate;4-methylbenzenesulfonate
CID 19983385
[1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide
CID 21463427
methyl 2-[[(2S)-2-heptyl-1,3-dioxolan-4-yl]methoxy]acetate
CID 171064920
hexyl 7-(oxiran-2-yl)heptanoate
CID 170189676
(4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate
CID 155794478
(2-pentadecyl-1,3-dioxolan-4-yl)methoxymethanol
CID 123535578

Frequently Asked Questions

What is the IUPAC name of (2-heptadecyl-1,3-dioxolan-4-yl)methyl 4-quinolin-1-ium-1-ylbutanoate chloride?
The IUPAC name of (2-heptadecyl-1,3-dioxolan-4-yl)methyl 4-quinolin-1-ium-1-ylbutanoate chloride (CID 14611282) is (2-heptadecyl-1,3-dioxolan-4-yl)methyl 4-quinolin-1-ium-1-ylbutanoate chloride.
What is the SMILES notation for (2-heptadecyl-1,3-dioxolan-4-yl)methyl 4-quinolin-1-ium-1-ylbutanoate chloride?
The canonical SMILES for (2-heptadecyl-1,3-dioxolan-4-yl)methyl 4-quinolin-1-ium-1-ylbutanoate chloride is CCCCCCCCCCCCCCCCCC1OCC(COC(=O)CCC[n+]2cccc3ccccc32)O1.[Cl-].
What is the InChIKey of (2-heptadecyl-1,3-dioxolan-4-yl)methyl 4-quinolin-1-ium-1-ylbutanoate chloride?
The InChIKey is XMWJHFKNSVZRBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H54NO4.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-34-38-29-31(39-34)28-37-33(36)24-20-27-35-26-19-22-30-21-17-18-23-32(30)35;/h17-19,21-23,26,31,34H,2-16,20,24-25,27-29H2,1H3;1H/q+1;/p-1.
What are the key properties of (2-heptadecyl-1,3-dioxolan-4-yl)methyl 4-quinolin-1-ium-1-ylbutanoate chloride?
(2-heptadecyl-1,3-dioxolan-4-yl)methyl 4-quinolin-1-ium-1-ylbutanoate chloride has a molecular weight of 576.26 g/mol, XLogP of 5.46, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptadecyl-1,3-dioxolan-4-yl)methyl 4-quinolin-1-ium-1-ylbutanoate chloride is sourced from PubChem (CID 14611282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).