nonyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride

C27H44ClNO2 — CID 6441646

IUPACnonyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-]
InChIInChI=1S/C27H44NO2.ClH/c1-3-4-5-6-7-8-15-22-30-27(29)24-28(19-13-10-14-20-28)21-18-25(2)23-26-16-11-9-12-17-26;/h9,11-12,16-18H,3-8,10,13-15,19-24H2,1-2H3;1H/q+1;/p-1/b25-18+;
InChIKeyUHJHVHWKXNGDFN-LHSXHHQOSA-M
MW450.11 g/mol
LogP3.47
Rot. Bonds14

About nonyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride

nonyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6441646) has the molecular formula C27H44ClNO2 and a molecular weight of 450.11 g/mol. Its IUPAC name is nonyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Namenonyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6441646
Molecular FormulaC27H44ClNO2
Molecular Weight450.11 g/mol
Exact Mass449.31
IUPAC Namenonyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-]
InChIInChI=1S/C27H44NO2.ClH/c1-3-4-5-6-7-8-15-22-30-27(29)24-28(19-13-10-14-20-28)21-18-25(2)23-26-16-11-9-12-17-26;/h9,11-12,16-18H,3-8,10,13-15,19-24H2,1-2H3;1H/q+1;/p-1/b25-18+;
InChIKeyUHJHVHWKXNGDFN-LHSXHHQOSA-M
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.11
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 nonyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of nonyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6441646) is nonyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for nonyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for nonyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is CCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-].
What is the InChIKey of nonyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is UHJHVHWKXNGDFN-LHSXHHQOSA-M. The full InChI is InChI=1S/C27H44NO2.ClH/c1-3-4-5-6-7-8-15-22-30-27(29)24-28(19-13-10-14-20-28)21-18-25(2)23-26-16-11-9-12-17-26;/h9,11-12,16-18H,3-8,10,13-15,19-24H2,1-2H3;1H/q+1;/p-1/b25-18+;.
What are the key properties of nonyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
nonyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 450.11 g/mol, XLogP of 3.47, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 6441646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).