(2S)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile;hydrochloride

C36H57ClN2O4 — CID 91827013

About (2S)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile;hydrochloride

(2S)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile;hydrochloride (PubChem CID 91827013) has the molecular formula C36H57ClN2O4 and a molecular weight of 617.32 g/mol. Its IUPAC name is (2S)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile;hydrochloride
• PubChem CID: 91827013
• Molecular Formula: C36H57ClN2O4
• Molecular Weight: 617.32 g/mol
• Exact Mass: 616.40
• IUPAC Name: (2S)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile;hydrochloride
• SMILES: CCCCCCCCCCCC[C@](C#N)(CCCN(C)CCc1cccc(OC)c1)c1cc(OC)c(OC)c(OC)c1.Cl
• InChI: InChI=1S/C36H56N2O4.ClH/c1-7-8-9-10-11-12-13-14-15-16-22-36(29-37,31-27-33(40-4)35(42-6)34(28-31)41-5)23-18-24-38(2)25-21-30-19-17-20-32(26-30)39-3;/h17,19-20,26-28H,7-16,18,21-25H2,1-6H3;1H/t36-;/m1./s1
• InChIKey: UFADIJNJESEOGE-SKRAEFHRSA-N
• XLogP: 9.17
• TPSA: 63.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.32
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
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 (2S)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile;hydrochloride?

The IUPAC name of (2S)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile;hydrochloride (CID 91827013) is (2S)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile;hydrochloride.

What is the SMILES notation for (2S)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile;hydrochloride?

The canonical SMILES for (2S)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile;hydrochloride is CCCCCCCCCCCC[C@](C#N)(CCCN(C)CCc1cccc(OC)c1)c1cc(OC)c(OC)c(OC)c1.Cl.

What is the InChIKey of (2S)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile;hydrochloride?

The InChIKey is UFADIJNJESEOGE-SKRAEFHRSA-N. The full InChI is InChI=1S/C36H56N2O4.ClH/c1-7-8-9-10-11-12-13-14-15-16-22-36(29-37,31-27-33(40-4)35(42-6)34(28-31)41-5)23-18-24-38(2)25-21-30-19-17-20-32(26-30)39-3;/h17,19-20,26-28H,7-16,18,21-25H2,1-6H3;1H/t36-;/m1./s1.

What are the key properties of (2S)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile;hydrochloride?

(2S)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile;hydrochloride has a molecular weight of 617.32 g/mol, XLogP of 9.17, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile;hydrochloride is sourced from PubChem (CID 91827013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).