N-[(5E,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl]peroxy-N',N'-dimethylethane-1,2-diamine

C40H76N2O2 — CID 130350685

About N-[(5E,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl]peroxy-N',N'-dimethylethane-1,2-diamine

N-[(5E,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl]peroxy-N',N'-dimethylethane-1,2-diamine (PubChem CID 130350685) has the molecular formula C40H76N2O2 and a molecular weight of 617.06 g/mol. Its IUPAC name is N-[(5E,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl]peroxy-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[(5E,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl]peroxy-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 130350685
• Molecular Formula: C40H76N2O2
• Molecular Weight: 617.06 g/mol
• Exact Mass: 616.59
• IUPAC Name: N-[(5E,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl]peroxy-N',N'-dimethylethane-1,2-diamine
• SMILES: CCCC/C=C/C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OONCCN(C)C
• InChI: InChI=1S/C40H76N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(43-44-41-38-39-42(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h12-15,18-21,40-41H,5-11,16-17,22-39H2,1-4H3/b14-12+,15-13-,20-18-,21-19-
• InChIKey: CCQKEHZJUXAQHN-ZPZGWTTBSA-N
• XLogP: 12.39
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 35
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.06
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5E,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl]peroxy-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[(5E,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl]peroxy-N',N'-dimethylethane-1,2-diamine (CID 130350685) is N-[(5E,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl]peroxy-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[(5E,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl]peroxy-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[(5E,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl]peroxy-N',N'-dimethylethane-1,2-diamine is CCCC/C=C/C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OONCCN(C)C.

What is the InChIKey of N-[(5E,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl]peroxy-N',N'-dimethylethane-1,2-diamine?

The InChIKey is CCQKEHZJUXAQHN-ZPZGWTTBSA-N. The full InChI is InChI=1S/C40H76N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(43-44-41-38-39-42(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h12-15,18-21,40-41H,5-11,16-17,22-39H2,1-4H3/b14-12+,15-13-,20-18-,21-19-.

What are the key properties of N-[(5E,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl]peroxy-N',N'-dimethylethane-1,2-diamine?

N-[(5E,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl]peroxy-N',N'-dimethylethane-1,2-diamine has a molecular weight of 617.06 g/mol, XLogP of 12.39, 35 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl]peroxy-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 130350685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).