(1R,3S,4R)-N-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexan-1-amine

C43H79NO2 — CID 90138260

About (1R,3S,4R)-N-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexan-1-amine

(1R,3S,4R)-N-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexan-1-amine (PubChem CID 90138260) has the molecular formula C43H79NO2 and a molecular weight of 642.11 g/mol. Its IUPAC name is (1R,3S,4R)-N-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexan-1-amine.

Molecular Properties

• Compound Name: (1R,3S,4R)-N-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexan-1-amine
• PubChem CID: 90138260
• Molecular Formula: C43H79NO2
• Molecular Weight: 642.11 g/mol
• Exact Mass: 641.61
• IUPAC Name: (1R,3S,4R)-N-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexan-1-amine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCO[C@H]1C[C@H](NC)CC[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C43H79NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-45-42-37-36-41(44-3)40-43(42)46-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41-44H,4-11,16-17,22-40H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t41-,42-,43+/m1/s1
• InChIKey: RFEDDTYGWAAZNO-VNRSREBTSA-N
• XLogP: 13.16
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.11
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-N-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexan-1-amine?

The IUPAC name of (1R,3S,4R)-N-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexan-1-amine (CID 90138260) is (1R,3S,4R)-N-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexan-1-amine.

What is the SMILES notation for (1R,3S,4R)-N-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexan-1-amine?

The canonical SMILES for (1R,3S,4R)-N-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCO[C@H]1C[C@H](NC)CC[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of (1R,3S,4R)-N-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexan-1-amine?

The InChIKey is RFEDDTYGWAAZNO-VNRSREBTSA-N. The full InChI is InChI=1S/C43H79NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-45-42-37-36-41(44-3)40-43(42)46-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41-44H,4-11,16-17,22-40H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t41-,42-,43+/m1/s1.

What are the key properties of (1R,3S,4R)-N-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexan-1-amine?

(1R,3S,4R)-N-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexan-1-amine has a molecular weight of 642.11 g/mol, XLogP of 13.16, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4R)-N-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexan-1-amine is sourced from PubChem (CID 90138260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).