4-(chloromethyl)benzenesulfonate;[1-[4-[2-(7-chloro-1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]piperidin-4-yl]methanol

C31H32Cl2N2O4S — CID 178063636

IUPAC4-(chloromethyl)benzenesulfonate;[1-[4-[2-(7-chloro-1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]piperidin-4-yl]methanol
SMILESC[n+]1c(C=Cc2ccc(N3CCC(CO)CC3)cc2)ccc2ccc(Cl)cc21.O=S(=O)([O-])c1ccc(CCl)cc1
InChIInChI=1S/C24H26ClN2O.C7H7ClO3S/c1-26-22(11-6-20-5-7-21(25)16-24(20)26)8-2-18-3-9-23(10-4-18)27-14-12-19(17-28)13-15-27;8-5-6-1-3-7(4-2-6)12(9,10)11/h2-11,16,19,28H,12-15,17H2,1H3;1-4H,5H2,(H,9,10,11)/q+1;/p-1
InChIKeyKHZXETPCELIYIS-UHFFFAOYSA-M
MW599.58 g/mol
LogP6.03
Rot. Bonds6

About 4-(chloromethyl)benzenesulfonate;[1-[4-[2-(7-chloro-1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]piperidin-4-yl]methanol

4-(chloromethyl)benzenesulfonate;[1-[4-[2-(7-chloro-1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]piperidin-4-yl]methanol (PubChem CID 178063636) has the molecular formula C31H32Cl2N2O4S and a molecular weight of 599.58 g/mol. Its IUPAC name is 4-(chloromethyl)benzenesulfonate;[1-[4-[2-(7-chloro-1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name4-(chloromethyl)benzenesulfonate;[1-[4-[2-(7-chloro-1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]piperidin-4-yl]methanol
PubChem CID178063636
Molecular FormulaC31H32Cl2N2O4S
Molecular Weight599.58 g/mol
Exact Mass598.15
IUPAC Name4-(chloromethyl)benzenesulfonate;[1-[4-[2-(7-chloro-1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]piperidin-4-yl]methanol
SMILESC[n+]1c(C=Cc2ccc(N3CCC(CO)CC3)cc2)ccc2ccc(Cl)cc21.O=S(=O)([O-])c1ccc(CCl)cc1
InChIInChI=1S/C24H26ClN2O.C7H7ClO3S/c1-26-22(11-6-20-5-7-21(25)16-24(20)26)8-2-18-3-9-23(10-4-18)27-14-12-19(17-28)13-15-27;8-5-6-1-3-7(4-2-6)12(9,10)11/h2-11,16,19,28H,12-15,17H2,1H3;1-4H,5H2,(H,9,10,11)/q+1;/p-1
InChIKeyKHZXETPCELIYIS-UHFFFAOYSA-M
XLogP6.03
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.58
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(chloromethyl)benzenesulfonate;[1-[4-[2-(7-chloro-1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]piperidin-4-yl]methanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)benzenesulfonate;[1-[4-[2-(7-chloro-1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]piperidin-4-yl]methanol?
The IUPAC name of 4-(chloromethyl)benzenesulfonate;[1-[4-[2-(7-chloro-1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]piperidin-4-yl]methanol (CID 178063636) is 4-(chloromethyl)benzenesulfonate;[1-[4-[2-(7-chloro-1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]piperidin-4-yl]methanol.
What is the SMILES notation for 4-(chloromethyl)benzenesulfonate;[1-[4-[2-(7-chloro-1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]piperidin-4-yl]methanol?
The canonical SMILES for 4-(chloromethyl)benzenesulfonate;[1-[4-[2-(7-chloro-1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]piperidin-4-yl]methanol is C[n+]1c(C=Cc2ccc(N3CCC(CO)CC3)cc2)ccc2ccc(Cl)cc21.O=S(=O)([O-])c1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)benzenesulfonate;[1-[4-[2-(7-chloro-1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]piperidin-4-yl]methanol?
The InChIKey is KHZXETPCELIYIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26ClN2O.C7H7ClO3S/c1-26-22(11-6-20-5-7-21(25)16-24(20)26)8-2-18-3-9-23(10-4-18)27-14-12-19(17-28)13-15-27;8-5-6-1-3-7(4-2-6)12(9,10)11/h2-11,16,19,28H,12-15,17H2,1H3;1-4H,5H2,(H,9,10,11)/q+1;/p-1.
What are the key properties of 4-(chloromethyl)benzenesulfonate;[1-[4-[2-(7-chloro-1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]piperidin-4-yl]methanol?
4-(chloromethyl)benzenesulfonate;[1-[4-[2-(7-chloro-1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]piperidin-4-yl]methanol has a molecular weight of 599.58 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)benzenesulfonate;[1-[4-[2-(7-chloro-1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]piperidin-4-yl]methanol is sourced from PubChem (CID 178063636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).