4-methylbenzenesulfonic acid;[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]-phenylmethanol

C29H38NO5S+ — CID 3051245

IUPAC4-methylbenzenesulfonic acid;[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]-phenylmethanol
SMILESC[N+]1(CCCOc2ccccc2C(O)c2ccccc2)CCCCC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C22H30NO2.C7H8O3S/c1-23(15-8-3-9-16-23)17-10-18-25-21-14-7-6-13-20(21)22(24)19-11-4-2-5-12-19;1-6-2-4-7(5-3-6)11(8,9)10/h2,4-7,11-14,22,24H,3,8-10,15-18H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyXZBVCKQTNHKIDI-UHFFFAOYSA-N
MW512.69 g/mol
LogP5.41
Rot. Bonds8

About 4-methylbenzenesulfonic acid;[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]-phenylmethanol

4-methylbenzenesulfonic acid;[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]-phenylmethanol (PubChem CID 3051245) has the molecular formula C29H38NO5S+ and a molecular weight of 512.69 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]-phenylmethanol.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]-phenylmethanol
PubChem CID3051245
Molecular FormulaC29H38NO5S+
Molecular Weight512.69 g/mol
Exact Mass512.25
IUPAC Name4-methylbenzenesulfonic acid;[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]-phenylmethanol
SMILESC[N+]1(CCCOc2ccccc2C(O)c2ccccc2)CCCCC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C22H30NO2.C7H8O3S/c1-23(15-8-3-9-16-23)17-10-18-25-21-14-7-6-13-20(21)22(24)19-11-4-2-5-12-19;1-6-2-4-7(5-3-6)11(8,9)10/h2,4-7,11-14,22,24H,3,8-10,15-18H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyXZBVCKQTNHKIDI-UHFFFAOYSA-N
XLogP5.41
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]-phenylmethanol?
The IUPAC name of 4-methylbenzenesulfonic acid;[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]-phenylmethanol (CID 3051245) is 4-methylbenzenesulfonic acid;[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]-phenylmethanol.
What is the SMILES notation for 4-methylbenzenesulfonic acid;[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]-phenylmethanol?
The canonical SMILES for 4-methylbenzenesulfonic acid;[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]-phenylmethanol is C[N+]1(CCCOc2ccccc2C(O)c2ccccc2)CCCCC1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]-phenylmethanol?
The InChIKey is XZBVCKQTNHKIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30NO2.C7H8O3S/c1-23(15-8-3-9-16-23)17-10-18-25-21-14-7-6-13-20(21)22(24)19-11-4-2-5-12-19;1-6-2-4-7(5-3-6)11(8,9)10/h2,4-7,11-14,22,24H,3,8-10,15-18H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;.
What are the key properties of 4-methylbenzenesulfonic acid;[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]-phenylmethanol?
4-methylbenzenesulfonic acid;[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]-phenylmethanol has a molecular weight of 512.69 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]-phenylmethanol is sourced from PubChem (CID 3051245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).