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

C31H52ClNO3 — CID 6446601

IUPACdodecyl 2-[1-[(E)-4-(4-methoxyphenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccc(OC)cc2)CCCCC1.[Cl-]
InChIInChI=1S/C31H52NO3.ClH/c1-4-5-6-7-8-9-10-11-12-16-25-35-31(33)27-32(22-14-13-15-23-32)24-21-28(2)26-29-17-19-30(34-3)20-18-29;/h17-21H,4-16,22-27H2,1-3H3;1H/q+1;/p-1/b28-21+;
InChIKeyZFYGRCAHZQIRJH-HUPDFLJJSA-M
MW522.21 g/mol
LogP4.65
Rot. Bonds18

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

dodecyl 2-[1-[(E)-4-(4-methoxyphenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6446601) has the molecular formula C31H52ClNO3 and a molecular weight of 522.21 g/mol. Its IUPAC name is dodecyl 2-[1-[(E)-4-(4-methoxyphenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Namedodecyl 2-[1-[(E)-4-(4-methoxyphenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6446601
Molecular FormulaC31H52ClNO3
Molecular Weight522.21 g/mol
Exact Mass521.36
IUPAC Namedodecyl 2-[1-[(E)-4-(4-methoxyphenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccc(OC)cc2)CCCCC1.[Cl-]
InChIInChI=1S/C31H52NO3.ClH/c1-4-5-6-7-8-9-10-11-12-16-25-35-31(33)27-32(22-14-13-15-23-32)24-21-28(2)26-29-17-19-30(34-3)20-18-29;/h17-21H,4-16,22-27H2,1-3H3;1H/q+1;/p-1/b28-21+;
InChIKeyZFYGRCAHZQIRJH-HUPDFLJJSA-M
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.21
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 dodecyl 2-[1-[(E)-4-(4-methoxyphenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of dodecyl 2-[1-[(E)-4-(4-methoxyphenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6446601) is dodecyl 2-[1-[(E)-4-(4-methoxyphenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for dodecyl 2-[1-[(E)-4-(4-methoxyphenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for dodecyl 2-[1-[(E)-4-(4-methoxyphenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is CCCCCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccc(OC)cc2)CCCCC1.[Cl-].
What is the InChIKey of dodecyl 2-[1-[(E)-4-(4-methoxyphenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is ZFYGRCAHZQIRJH-HUPDFLJJSA-M. The full InChI is InChI=1S/C31H52NO3.ClH/c1-4-5-6-7-8-9-10-11-12-16-25-35-31(33)27-32(22-14-13-15-23-32)24-21-28(2)26-29-17-19-30(34-3)20-18-29;/h17-21H,4-16,22-27H2,1-3H3;1H/q+1;/p-1/b28-21+;.
What are the key properties of dodecyl 2-[1-[(E)-4-(4-methoxyphenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
dodecyl 2-[1-[(E)-4-(4-methoxyphenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 522.21 g/mol, XLogP of 4.65, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[1-[(E)-4-(4-methoxyphenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 6446601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).