(6S)-6-[6-[3-(4-hydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol

C28H42N2O3 — CID 22877973

About (6S)-6-[6-[3-(4-hydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol

(6S)-6-[6-[3-(4-hydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (PubChem CID 22877973) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is (6S)-6-[6-[3-(4-hydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol.

Molecular Properties

• Compound Name: (6S)-6-[6-[3-(4-hydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
• PubChem CID: 22877973
• Molecular Formula: C28H42N2O3
• Molecular Weight: 454.66 g/mol
• Exact Mass: 454.32
• IUPAC Name: (6S)-6-[6-[3-(4-hydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
• SMILES: CCCN(CCCCCCNCCCc1ccc(O)cc1)[C@H]1CCc2c(ccc(O)c2O)C1
• InChI: InChI=1S/C28H42N2O3/c1-2-19-30(24-12-15-26-23(21-24)11-16-27(32)28(26)33)20-6-4-3-5-17-29-18-7-8-22-9-13-25(31)14-10-22/h9-11,13-14,16,24,29,31-33H,2-8,12,15,17-21H2,1H3/t24-/m0/s1
• InChIKey: XPNGJBGWYQRFDP-DEOSSOPVSA-N
• XLogP: 5.16
• TPSA: 75.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.66
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[6-[3-(4-hydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?

The IUPAC name of (6S)-6-[6-[3-(4-hydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (CID 22877973) is (6S)-6-[6-[3-(4-hydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol.

What is the SMILES notation for (6S)-6-[6-[3-(4-hydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?

The canonical SMILES for (6S)-6-[6-[3-(4-hydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol is CCCN(CCCCCCNCCCc1ccc(O)cc1)[C@H]1CCc2c(ccc(O)c2O)C1.

What is the InChIKey of (6S)-6-[6-[3-(4-hydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?

The InChIKey is XPNGJBGWYQRFDP-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H42N2O3/c1-2-19-30(24-12-15-26-23(21-24)11-16-27(32)28(26)33)20-6-4-3-5-17-29-18-7-8-22-9-13-25(31)14-10-22/h9-11,13-14,16,24,29,31-33H,2-8,12,15,17-21H2,1H3/t24-/m0/s1.

What are the key properties of (6S)-6-[6-[3-(4-hydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?

(6S)-6-[6-[3-(4-hydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol has a molecular weight of 454.66 g/mol, XLogP of 5.16, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[6-[3-(4-hydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol is sourced from PubChem (CID 22877973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).