N-[3-(3,4-dimethoxyphenyl)propyl]-N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N'-propylhexane-1,6-diamine

C32H50N2O4 — CID 22878060

About N-[3-(3,4-dimethoxyphenyl)propyl]-N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N'-propylhexane-1,6-diamine

N-[3-(3,4-dimethoxyphenyl)propyl]-N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N'-propylhexane-1,6-diamine (PubChem CID 22878060) has the molecular formula C32H50N2O4 and a molecular weight of 526.76 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyphenyl)propyl]-N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N'-propylhexane-1,6-diamine.

Molecular Properties

• Compound Name: N-[3-(3,4-dimethoxyphenyl)propyl]-N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N'-propylhexane-1,6-diamine
• PubChem CID: 22878060
• Molecular Formula: C32H50N2O4
• Molecular Weight: 526.76 g/mol
• Exact Mass: 526.38
• IUPAC Name: N-[3-(3,4-dimethoxyphenyl)propyl]-N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N'-propylhexane-1,6-diamine
• SMILES: CCCN(CCCCCCNCCCc1ccc(OC)c(OC)c1)[C@H]1CCc2c(ccc(OC)c2OC)C1
• InChI: InChI=1S/C32H50N2O4/c1-6-21-34(27-15-16-28-26(24-27)14-18-30(36-3)32(28)38-5)22-10-8-7-9-19-33-20-11-12-25-13-17-29(35-2)31(23-25)37-4/h13-14,17-18,23,27,33H,6-12,15-16,19-22,24H2,1-5H3/t27-/m0/s1
• InChIKey: YVJSMHYGXNHXMS-MHZLTWQESA-N
• XLogP: 6.07
• TPSA: 52.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.76
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N'-propylhexane-1,6-diamine?

The IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N'-propylhexane-1,6-diamine (CID 22878060) is N-[3-(3,4-dimethoxyphenyl)propyl]-N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N'-propylhexane-1,6-diamine.

What is the SMILES notation for N-[3-(3,4-dimethoxyphenyl)propyl]-N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N'-propylhexane-1,6-diamine?

The canonical SMILES for N-[3-(3,4-dimethoxyphenyl)propyl]-N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N'-propylhexane-1,6-diamine is CCCN(CCCCCCNCCCc1ccc(OC)c(OC)c1)[C@H]1CCc2c(ccc(OC)c2OC)C1.

What is the InChIKey of N-[3-(3,4-dimethoxyphenyl)propyl]-N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N'-propylhexane-1,6-diamine?

The InChIKey is YVJSMHYGXNHXMS-MHZLTWQESA-N. The full InChI is InChI=1S/C32H50N2O4/c1-6-21-34(27-15-16-28-26(24-27)14-18-30(36-3)32(28)38-5)22-10-8-7-9-19-33-20-11-12-25-13-17-29(35-2)31(23-25)37-4/h13-14,17-18,23,27,33H,6-12,15-16,19-22,24H2,1-5H3/t27-/m0/s1.

What are the key properties of N-[3-(3,4-dimethoxyphenyl)propyl]-N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N'-propylhexane-1,6-diamine?

N-[3-(3,4-dimethoxyphenyl)propyl]-N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N'-propylhexane-1,6-diamine has a molecular weight of 526.76 g/mol, XLogP of 6.07, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-dimethoxyphenyl)propyl]-N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N'-propylhexane-1,6-diamine is sourced from PubChem (CID 22878060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).