(4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4,6-dipropyl-1,9-bis(trimethylsilyloxy)nonan-5-imine

C27H58N2O3Si2 — CID 15722700

About (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4,6-dipropyl-1,9-bis(trimethylsilyloxy)nonan-5-imine

(4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4,6-dipropyl-1,9-bis(trimethylsilyloxy)nonan-5-imine (PubChem CID 15722700) has the molecular formula C27H58N2O3Si2 and a molecular weight of 514.94 g/mol. Its IUPAC name is (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4,6-dipropyl-1,9-bis(trimethylsilyloxy)nonan-5-imine.

Molecular Properties

• Compound Name: (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4,6-dipropyl-1,9-bis(trimethylsilyloxy)nonan-5-imine
• PubChem CID: 15722700
• Molecular Formula: C27H58N2O3Si2
• Molecular Weight: 514.94 g/mol
• Exact Mass: 514.40
• IUPAC Name: (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4,6-dipropyl-1,9-bis(trimethylsilyloxy)nonan-5-imine
• SMILES: CCC[C@@H](CCCO[Si](C)(C)C)C(=NN1CCC[C@H]1COC)[C@@H](CCC)CCCO[Si](C)(C)C
• InChI: InChI=1S/C27H58N2O3Si2/c1-10-15-24(17-13-21-31-33(4,5)6)27(28-29-20-12-19-26(29)23-30-3)25(16-11-2)18-14-22-32-34(7,8)9/h24-26H,10-23H2,1-9H3/t24-,25-,26-/m0/s1
• InChIKey: VKLZKKRDSFZIRJ-GSDHBNRESA-N
• XLogP: 7.55
• TPSA: 43.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.94
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4,6-dipropyl-1,9-bis(trimethylsilyloxy)nonan-5-imine?

The IUPAC name of (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4,6-dipropyl-1,9-bis(trimethylsilyloxy)nonan-5-imine (CID 15722700) is (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4,6-dipropyl-1,9-bis(trimethylsilyloxy)nonan-5-imine.

What is the SMILES notation for (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4,6-dipropyl-1,9-bis(trimethylsilyloxy)nonan-5-imine?

The canonical SMILES for (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4,6-dipropyl-1,9-bis(trimethylsilyloxy)nonan-5-imine is CCC[C@@H](CCCO[Si](C)(C)C)C(=NN1CCC[C@H]1COC)[C@@H](CCC)CCCO[Si](C)(C)C.

What is the InChIKey of (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4,6-dipropyl-1,9-bis(trimethylsilyloxy)nonan-5-imine?

The InChIKey is VKLZKKRDSFZIRJ-GSDHBNRESA-N. The full InChI is InChI=1S/C27H58N2O3Si2/c1-10-15-24(17-13-21-31-33(4,5)6)27(28-29-20-12-19-26(29)23-30-3)25(16-11-2)18-14-22-32-34(7,8)9/h24-26H,10-23H2,1-9H3/t24-,25-,26-/m0/s1.

What are the key properties of (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4,6-dipropyl-1,9-bis(trimethylsilyloxy)nonan-5-imine?

(4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4,6-dipropyl-1,9-bis(trimethylsilyloxy)nonan-5-imine has a molecular weight of 514.94 g/mol, XLogP of 7.55, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4,6-dipropyl-1,9-bis(trimethylsilyloxy)nonan-5-imine is sourced from PubChem (CID 15722700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).