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

C25H38ClNO2 — CID 6446581

IUPAC(4-methylcyclohexyl) 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESC/C(=C\C[N+]1(CC(=O)OC2CCC(C)CC2)CCCCC1)Cc1ccccc1.[Cl-]
InChIInChI=1S/C25H38NO2.ClH/c1-21-11-13-24(14-12-21)28-25(27)20-26(16-7-4-8-17-26)18-15-22(2)19-23-9-5-3-6-10-23;/h3,5-6,9-10,15,21,24H,4,7-8,11-14,16-20H2,1-2H3;1H/q+1;/p-1/b22-15+;
InChIKeyMKHQEMYNHUSWKF-WXXHTBLMSA-M
MW420.04 g/mol
LogP2.30
Rot. Bonds7

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

(4-methylcyclohexyl) 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6446581) has the molecular formula C25H38ClNO2 and a molecular weight of 420.04 g/mol. Its IUPAC name is (4-methylcyclohexyl) 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Name(4-methylcyclohexyl) 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6446581
Molecular FormulaC25H38ClNO2
Molecular Weight420.04 g/mol
Exact Mass419.26
IUPAC Name(4-methylcyclohexyl) 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESC/C(=C\C[N+]1(CC(=O)OC2CCC(C)CC2)CCCCC1)Cc1ccccc1.[Cl-]
InChIInChI=1S/C25H38NO2.ClH/c1-21-11-13-24(14-12-21)28-25(27)20-26(16-7-4-8-17-26)18-15-22(2)19-23-9-5-3-6-10-23;/h3,5-6,9-10,15,21,24H,4,7-8,11-14,16-20H2,1-2H3;1H/q+1;/p-1/b22-15+;
InChIKeyMKHQEMYNHUSWKF-WXXHTBLMSA-M
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.04
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (4-methylcyclohexyl) 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of (4-methylcyclohexyl) 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6446581) is (4-methylcyclohexyl) 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for (4-methylcyclohexyl) 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for (4-methylcyclohexyl) 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is C/C(=C\C[N+]1(CC(=O)OC2CCC(C)CC2)CCCCC1)Cc1ccccc1.[Cl-].
What is the InChIKey of (4-methylcyclohexyl) 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is MKHQEMYNHUSWKF-WXXHTBLMSA-M. The full InChI is InChI=1S/C25H38NO2.ClH/c1-21-11-13-24(14-12-21)28-25(27)20-26(16-7-4-8-17-26)18-15-22(2)19-23-9-5-3-6-10-23;/h3,5-6,9-10,15,21,24H,4,7-8,11-14,16-20H2,1-2H3;1H/q+1;/p-1/b22-15+;.
What are the key properties of (4-methylcyclohexyl) 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
(4-methylcyclohexyl) 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 420.04 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 6446581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).