(3aR,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine

C45H81NO2 — CID 46219400

About (3aR,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine

(3aR,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine (PubChem CID 46219400) has the molecular formula C45H81NO2 and a molecular weight of 668.15 g/mol. Its IUPAC name is (3aR,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine.

Molecular Properties

• Compound Name: (3aR,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine
• PubChem CID: 46219400
• Molecular Formula: C45H81NO2
• Molecular Weight: 668.15 g/mol
• Exact Mass: 667.63
• IUPAC Name: (3aR,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@@H]2CC[C@H](N(C)C)C[C@H]2O1
• InChI: InChI=1S/C45H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-45(47-43-38-37-42(46(3)4)41-44(43)48-45)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-44H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t42-,43+,44+/m0/s1
• InChIKey: SXIHLOZEXNGFMG-RYTDRNHBSA-N
• XLogP: 13.99
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.15
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	0
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 (3aR,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine?

The IUPAC name of (3aR,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine (CID 46219400) is (3aR,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine.

What is the SMILES notation for (3aR,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine?

The canonical SMILES for (3aR,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@@H]2CC[C@H](N(C)C)C[C@H]2O1.

What is the InChIKey of (3aR,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine?

The InChIKey is SXIHLOZEXNGFMG-RYTDRNHBSA-N. The full InChI is InChI=1S/C45H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-45(47-43-38-37-42(46(3)4)41-44(43)48-45)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-44H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t42-,43+,44+/m0/s1.

What are the key properties of (3aR,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine?

(3aR,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine has a molecular weight of 668.15 g/mol, XLogP of 13.99, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 46219400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).