decyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride

C28H45Cl2NO2 — CID 6445833

IUPACdecyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIInChI=1S/C28H45ClNO2.ClH/c1-3-4-5-6-7-8-9-15-22-32-28(31)24-30(19-13-10-14-20-30)21-18-25(2)23-26-16-11-12-17-27(26)29;/h11-12,16-18H,3-10,13-15,19-24H2,1-2H3;1H/q+1;/p-1/b25-18+;
InChIKeyDWPWZYAPCGTHCZ-LHSXHHQOSA-M
MW498.58 g/mol
LogP4.52
Rot. Bonds15

About decyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride

decyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6445833) has the molecular formula C28H45Cl2NO2 and a molecular weight of 498.58 g/mol. Its IUPAC name is decyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Namedecyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6445833
Molecular FormulaC28H45Cl2NO2
Molecular Weight498.58 g/mol
Exact Mass497.28
IUPAC Namedecyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIInChI=1S/C28H45ClNO2.ClH/c1-3-4-5-6-7-8-9-15-22-32-28(31)24-30(19-13-10-14-20-30)21-18-25(2)23-26-16-11-12-17-27(26)29;/h11-12,16-18H,3-10,13-15,19-24H2,1-2H3;1H/q+1;/p-1/b25-18+;
InChIKeyDWPWZYAPCGTHCZ-LHSXHHQOSA-M
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.52
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 decyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of decyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6445833) is decyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for decyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for decyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is CCCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-].
What is the InChIKey of decyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is DWPWZYAPCGTHCZ-LHSXHHQOSA-M. The full InChI is InChI=1S/C28H45ClNO2.ClH/c1-3-4-5-6-7-8-9-15-22-32-28(31)24-30(19-13-10-14-20-30)21-18-25(2)23-26-16-11-12-17-27(26)29;/h11-12,16-18H,3-10,13-15,19-24H2,1-2H3;1H/q+1;/p-1/b25-18+;.
What are the key properties of decyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
decyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 498.58 g/mol, XLogP of 4.52, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 6445833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).