(6S)-1-(methylamino)-6-[6-(2-phenylethylamino)hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrobromide

C28H46Br3N3O — CID 70078647

IUPAC(6S)-1-(methylamino)-6-[6-(2-phenylethylamino)hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrobromide
SMILESBr.Br.Br.CCCN(CCCCCCNCCc1ccccc1)[C@H]1CCc2c(ccc(O)c2NC)C1
InChIInChI=1S/C28H43N3O.3BrH/c1-3-20-31(25-14-15-26-24(22-25)13-16-27(32)28(26)29-2)21-10-5-4-9-18-30-19-17-23-11-7-6-8-12-23;;;/h6-8,11-13,16,25,29-30,32H,3-5,9-10,14-15,17-22H2,1-2H3;3*1H/t25-;;;/m0.../s1
InChIKeySGGZZPTZDRKRGF-VWIQTUQXSA-N
MW680.41 g/mol
LogP7.13
Rot. Bonds14

About (6S)-1-(methylamino)-6-[6-(2-phenylethylamino)hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrobromide

(6S)-1-(methylamino)-6-[6-(2-phenylethylamino)hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrobromide (PubChem CID 70078647) has the molecular formula C28H46Br3N3O and a molecular weight of 680.41 g/mol. Its IUPAC name is (6S)-1-(methylamino)-6-[6-(2-phenylethylamino)hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrobromide.

Molecular Properties

Compound Name(6S)-1-(methylamino)-6-[6-(2-phenylethylamino)hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrobromide
PubChem CID70078647
Molecular FormulaC28H46Br3N3O
Molecular Weight680.41 g/mol
Exact Mass677.12
IUPAC Name(6S)-1-(methylamino)-6-[6-(2-phenylethylamino)hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrobromide
SMILESBr.Br.Br.CCCN(CCCCCCNCCc1ccccc1)[C@H]1CCc2c(ccc(O)c2NC)C1
InChIInChI=1S/C28H43N3O.3BrH/c1-3-20-31(25-14-15-26-24(22-25)13-16-27(32)28(26)29-2)21-10-5-4-9-18-30-19-17-23-11-7-6-8-12-23;;;/h6-8,11-13,16,25,29-30,32H,3-5,9-10,14-15,17-22H2,1-2H3;3*1H/t25-;;;/m0.../s1
InChIKeySGGZZPTZDRKRGF-VWIQTUQXSA-N
XLogP7.13
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.41
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-1-(methylamino)-6-[6-(2-phenylethylamino)hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrobromide?
The IUPAC name of (6S)-1-(methylamino)-6-[6-(2-phenylethylamino)hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrobromide (CID 70078647) is (6S)-1-(methylamino)-6-[6-(2-phenylethylamino)hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrobromide.
What is the SMILES notation for (6S)-1-(methylamino)-6-[6-(2-phenylethylamino)hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrobromide?
The canonical SMILES for (6S)-1-(methylamino)-6-[6-(2-phenylethylamino)hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrobromide is Br.Br.Br.CCCN(CCCCCCNCCc1ccccc1)[C@H]1CCc2c(ccc(O)c2NC)C1.
What is the InChIKey of (6S)-1-(methylamino)-6-[6-(2-phenylethylamino)hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrobromide?
The InChIKey is SGGZZPTZDRKRGF-VWIQTUQXSA-N. The full InChI is InChI=1S/C28H43N3O.3BrH/c1-3-20-31(25-14-15-26-24(22-25)13-16-27(32)28(26)29-2)21-10-5-4-9-18-30-19-17-23-11-7-6-8-12-23;;;/h6-8,11-13,16,25,29-30,32H,3-5,9-10,14-15,17-22H2,1-2H3;3*1H/t25-;;;/m0.../s1.
What are the key properties of (6S)-1-(methylamino)-6-[6-(2-phenylethylamino)hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrobromide?
(6S)-1-(methylamino)-6-[6-(2-phenylethylamino)hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrobromide has a molecular weight of 680.41 g/mol, XLogP of 7.13, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(methylamino)-6-[6-(2-phenylethylamino)hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrobromide is sourced from PubChem (CID 70078647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).