[3-amino-5-(hydroxymethyl)phenyl]methanol;[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate

C37H58N2O13S — CID 158633975

About [3-amino-5-(hydroxymethyl)phenyl]methanol;[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate

[3-amino-5-(hydroxymethyl)phenyl]methanol;[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 158633975) has the molecular formula C37H58N2O13S and a molecular weight of 770.94 g/mol. Its IUPAC name is [3-amino-5-(hydroxymethyl)phenyl]methanol;[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [3-amino-5-(hydroxymethyl)phenyl]methanol;[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 158633975
• Molecular Formula: C37H58N2O13S
• Molecular Weight: 770.94 g/mol
• Exact Mass: 770.37
• IUPAC Name: [3-amino-5-(hydroxymethyl)phenyl]methanol;[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
• SMILES: COCCOCCOCCNc1cc(CO)cc(CO)c1.COCCOCCOCCOS(=O)(=O)c1ccc(C)cc1.Nc1cc(CO)cc(CO)c1
• InChI: InChI=1S/C15H25NO5.C14H22O6S.C8H11NO2/c1-19-4-5-21-7-6-20-3-2-16-15-9-13(11-17)8-14(10-15)12-18;1-13-3-5-14(6-4-13)21(15,16)20-12-11-19-10-9-18-8-7-17-2;9-8-2-6(4-10)1-7(3-8)5-11/h8-10,16-18H,2-7,11-12H2,1H3;3-6H,7-12H2,1-2H3;1-3,10-11H,4-5,9H2
• InChIKey: HZNQFZYJVMDXQS-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 217.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.94
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(hydroxymethyl)phenyl]methanol;[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?

The IUPAC name of [3-amino-5-(hydroxymethyl)phenyl]methanol;[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CID 158633975) is [3-amino-5-(hydroxymethyl)phenyl]methanol;[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for [3-amino-5-(hydroxymethyl)phenyl]methanol;[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for [3-amino-5-(hydroxymethyl)phenyl]methanol;[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate is COCCOCCOCCNc1cc(CO)cc(CO)c1.COCCOCCOCCOS(=O)(=O)c1ccc(C)cc1.Nc1cc(CO)cc(CO)c1.

What is the InChIKey of [3-amino-5-(hydroxymethyl)phenyl]methanol;[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?

The InChIKey is HZNQFZYJVMDXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5.C14H22O6S.C8H11NO2/c1-19-4-5-21-7-6-20-3-2-16-15-9-13(11-17)8-14(10-15)12-18;1-13-3-5-14(6-4-13)21(15,16)20-12-11-19-10-9-18-8-7-17-2;9-8-2-6(4-10)1-7(3-8)5-11/h8-10,16-18H,2-7,11-12H2,1H3;3-6H,7-12H2,1-2H3;1-3,10-11H,4-5,9H2.

What are the key properties of [3-amino-5-(hydroxymethyl)phenyl]methanol;[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?

[3-amino-5-(hydroxymethyl)phenyl]methanol;[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 770.94 g/mol, XLogP of 2.40, 25 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-5-(hydroxymethyl)phenyl]methanol;[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 158633975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).