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

C27H41Br2ClN2O3 — CID 22878008

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

(6S)-6-[6-[2-(3-chloro-4-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide (PubChem CID 22878008) has the molecular formula C27H41Br2ClN2O3 and a molecular weight of 636.90 g/mol. Its IUPAC name is (6S)-6-[6-[2-(3-chloro-4-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide.

Molecular Properties

• Compound Name: (6S)-6-[6-[2-(3-chloro-4-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide
• PubChem CID: 22878008
• Molecular Formula: C27H41Br2ClN2O3
• Molecular Weight: 636.90 g/mol
• Exact Mass: 634.12
• IUPAC Name: (6S)-6-[6-[2-(3-chloro-4-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide
• SMILES: Br.Br.CCCN(CCCCCCNCCc1ccc(O)c(Cl)c1)[C@H]1CCc2c(ccc(O)c2O)C1
• InChI: InChI=1S/C27H39ClN2O3.2BrH/c1-2-16-30(22-9-10-23-21(19-22)8-12-26(32)27(23)33)17-6-4-3-5-14-29-15-13-20-7-11-25(31)24(28)18-20;;/h7-8,11-12,18,22,29,31-33H,2-6,9-10,13-17,19H2,1H3;2*1H/t22-;;/m0../s1
• InChIKey: JQPOMGFKJLSYIJ-IKXQUJFKSA-N
• XLogP: 6.57
• TPSA: 75.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.90
LogP ≤ 5	6.57
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-[2-(3-chloro-4-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide?

The IUPAC name of (6S)-6-[6-[2-(3-chloro-4-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide (CID 22878008) is (6S)-6-[6-[2-(3-chloro-4-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide.

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

The canonical SMILES for (6S)-6-[6-[2-(3-chloro-4-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide is Br.Br.CCCN(CCCCCCNCCc1ccc(O)c(Cl)c1)[C@H]1CCc2c(ccc(O)c2O)C1.

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

The InChIKey is JQPOMGFKJLSYIJ-IKXQUJFKSA-N. The full InChI is InChI=1S/C27H39ClN2O3.2BrH/c1-2-16-30(22-9-10-23-21(19-22)8-12-26(32)27(23)33)17-6-4-3-5-14-29-15-13-20-7-11-25(31)24(28)18-20;;/h7-8,11-12,18,22,29,31-33H,2-6,9-10,13-17,19H2,1H3;2*1H/t22-;;/m0../s1.

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

(6S)-6-[6-[2-(3-chloro-4-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide has a molecular weight of 636.90 g/mol, XLogP of 6.57, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[6-[2-(3-chloro-4-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide is sourced from PubChem (CID 22878008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).