[4-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate

C19H30ClN2O5S+ — CID 57247596

IUPAC[4-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[N+]2(CCNC(=O)OC(C)(C)C)CCC(Cl)CC2)cc1
InChIInChI=1S/C19H29ClN2O5S/c1-15-5-7-17(8-6-15)28(24,25)27-22(12-9-16(20)10-13-22)14-11-21-18(23)26-19(2,3)4/h5-8,16H,9-14H2,1-4H3/p+1
InChIKeyYAMFWBMNDBCLSB-UHFFFAOYSA-O
MW433.98 g/mol
LogP3.36
Rot. Bonds6

About [4-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate

[4-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate (PubChem CID 57247596) has the molecular formula C19H30ClN2O5S+ and a molecular weight of 433.98 g/mol. Its IUPAC name is [4-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate
PubChem CID57247596
Molecular FormulaC19H30ClN2O5S+
Molecular Weight433.98 g/mol
Exact Mass433.16
IUPAC Name[4-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[N+]2(CCNC(=O)OC(C)(C)C)CCC(Cl)CC2)cc1
InChIInChI=1S/C19H29ClN2O5S/c1-15-5-7-17(8-6-15)28(24,25)27-22(12-9-16(20)10-13-22)14-11-21-18(23)26-19(2,3)4/h5-8,16H,9-14H2,1-4H3/p+1
InChIKeyYAMFWBMNDBCLSB-UHFFFAOYSA-O
XLogP3.36
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate (CID 57247596) is [4-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[N+]2(CCNC(=O)OC(C)(C)C)CCC(Cl)CC2)cc1.
What is the InChIKey of [4-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate?
The InChIKey is YAMFWBMNDBCLSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29ClN2O5S/c1-15-5-7-17(8-6-15)28(24,25)27-22(12-9-16(20)10-13-22)14-11-21-18(23)26-19(2,3)4/h5-8,16H,9-14H2,1-4H3/p+1.
What are the key properties of [4-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate?
[4-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate has a molecular weight of 433.98 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 57247596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).