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

C27H42Br2N2O3 — CID 70066132

IUPAC(6S)-6-[6-[2-(3-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide
SMILESBr.Br.CCCN(CCCCCCNCCc1cccc(O)c1)[C@H]1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C27H40N2O3.2BrH/c1-2-17-29(23-11-12-25-22(20-23)10-13-26(31)27(25)32)18-6-4-3-5-15-28-16-14-21-8-7-9-24(30)19-21;;/h7-10,13,19,23,28,30-32H,2-6,11-12,14-18,20H2,1H3;2*1H/t23-;;/m0../s1
InChIKeyBHAZYNGGSZEGMN-IFUPQEAVSA-N
MW602.45 g/mol
LogP5.92
Rot. Bonds13

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

(6S)-6-[6-[2-(3-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide (PubChem CID 70066132) has the molecular formula C27H42Br2N2O3 and a molecular weight of 602.45 g/mol. Its IUPAC name is (6S)-6-[6-[2-(3-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide.

Molecular Properties

Compound Name(6S)-6-[6-[2-(3-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide
PubChem CID70066132
Molecular FormulaC27H42Br2N2O3
Molecular Weight602.45 g/mol
Exact Mass600.16
IUPAC Name(6S)-6-[6-[2-(3-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide
SMILESBr.Br.CCCN(CCCCCCNCCc1cccc(O)c1)[C@H]1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C27H40N2O3.2BrH/c1-2-17-29(23-11-12-25-22(20-23)10-13-26(31)27(25)32)18-6-4-3-5-15-28-16-14-21-8-7-9-24(30)19-21;;/h7-10,13,19,23,28,30-32H,2-6,11-12,14-18,20H2,1H3;2*1H/t23-;;/m0../s1
InChIKeyBHAZYNGGSZEGMN-IFUPQEAVSA-N
XLogP5.92
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.45
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[6-[2-(3-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide?
The IUPAC name of (6S)-6-[6-[2-(3-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide (CID 70066132) is (6S)-6-[6-[2-(3-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide.
What is the SMILES notation for (6S)-6-[6-[2-(3-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide?
The canonical SMILES for (6S)-6-[6-[2-(3-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide is Br.Br.CCCN(CCCCCCNCCc1cccc(O)c1)[C@H]1CCc2c(ccc(O)c2O)C1.
What is the InChIKey of (6S)-6-[6-[2-(3-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide?
The InChIKey is BHAZYNGGSZEGMN-IFUPQEAVSA-N. The full InChI is InChI=1S/C27H40N2O3.2BrH/c1-2-17-29(23-11-12-25-22(20-23)10-13-26(31)27(25)32)18-6-4-3-5-15-28-16-14-21-8-7-9-24(30)19-21;;/h7-10,13,19,23,28,30-32H,2-6,11-12,14-18,20H2,1H3;2*1H/t23-;;/m0../s1.
What are the key properties of (6S)-6-[6-[2-(3-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide?
(6S)-6-[6-[2-(3-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide has a molecular weight of 602.45 g/mol, XLogP of 5.92, 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-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide is sourced from PubChem (CID 70066132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).