4-[2-[6-[(2S)-2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl-propylamino]ethyl]benzene-1,2-diol;dihydrobromide

C28H44Br2N2O4 — CID 67943419

About 4-[2-[6-[(2S)-2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl-propylamino]ethyl]benzene-1,2-diol;dihydrobromide

4-[2-[6-[(2S)-2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl-propylamino]ethyl]benzene-1,2-diol;dihydrobromide (PubChem CID 67943419) has the molecular formula C28H44Br2N2O4 and a molecular weight of 632.48 g/mol. Its IUPAC name is 4-[2-[6-[(2S)-2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl-propylamino]ethyl]benzene-1,2-diol;dihydrobromide.

Molecular Properties

• Compound Name: 4-[2-[6-[(2S)-2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl-propylamino]ethyl]benzene-1,2-diol;dihydrobromide
• PubChem CID: 67943419
• Molecular Formula: C28H44Br2N2O4
• Molecular Weight: 632.48 g/mol
• Exact Mass: 630.17
• IUPAC Name: 4-[2-[6-[(2S)-2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl-propylamino]ethyl]benzene-1,2-diol;dihydrobromide
• SMILES: Br.Br.CCCN(CCCCCCN1CCC[C@H]1Cc1ccc(O)c(O)c1)CCc1ccc(O)c(O)c1
• InChI: InChI=1S/C28H42N2O4.2BrH/c1-2-14-29(18-13-22-9-11-25(31)27(33)20-22)15-5-3-4-6-16-30-17-7-8-24(30)19-23-10-12-26(32)28(34)21-23;;/h9-12,20-21,24,31-34H,2-8,13-19H2,1H3;2*1H/t24-;;/m0../s1
• InChIKey: NCHMCFWELUYXII-ASMAMLKCSA-N
• XLogP: 6.19
• TPSA: 87.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.48
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 4-[2-[6-[(2S)-2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl-propylamino]ethyl]benzene-1,2-diol;dihydrobromide?

The IUPAC name of 4-[2-[6-[(2S)-2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl-propylamino]ethyl]benzene-1,2-diol;dihydrobromide (CID 67943419) is 4-[2-[6-[(2S)-2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl-propylamino]ethyl]benzene-1,2-diol;dihydrobromide.

What is the SMILES notation for 4-[2-[6-[(2S)-2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl-propylamino]ethyl]benzene-1,2-diol;dihydrobromide?

The canonical SMILES for 4-[2-[6-[(2S)-2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl-propylamino]ethyl]benzene-1,2-diol;dihydrobromide is Br.Br.CCCN(CCCCCCN1CCC[C@H]1Cc1ccc(O)c(O)c1)CCc1ccc(O)c(O)c1.

What is the InChIKey of 4-[2-[6-[(2S)-2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl-propylamino]ethyl]benzene-1,2-diol;dihydrobromide?

The InChIKey is NCHMCFWELUYXII-ASMAMLKCSA-N. The full InChI is InChI=1S/C28H42N2O4.2BrH/c1-2-14-29(18-13-22-9-11-25(31)27(33)20-22)15-5-3-4-6-16-30-17-7-8-24(30)19-23-10-12-26(32)28(34)21-23;;/h9-12,20-21,24,31-34H,2-8,13-19H2,1H3;2*1H/t24-;;/m0../s1.

What are the key properties of 4-[2-[6-[(2S)-2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl-propylamino]ethyl]benzene-1,2-diol;dihydrobromide?

4-[2-[6-[(2S)-2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl-propylamino]ethyl]benzene-1,2-diol;dihydrobromide has a molecular weight of 632.48 g/mol, XLogP of 6.19, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-[(2S)-2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl-propylamino]ethyl]benzene-1,2-diol;dihydrobromide is sourced from PubChem (CID 67943419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).