12-N-(13,13-dimethyl-3,10-dimethylidenetetradecyl)-12-N-hexyl-12-methyl-3,10-dimethylidene-1-N-[3-(3-methylimidazolidin-1-yl)propyl]tridecane-1,12-diamine

C47H90N4 — CID 166912994

About 12-N-(13,13-dimethyl-3,10-dimethylidenetetradecyl)-12-N-hexyl-12-methyl-3,10-dimethylidene-1-N-[3-(3-methylimidazolidin-1-yl)propyl]tridecane-1,12-diamine

12-N-(13,13-dimethyl-3,10-dimethylidenetetradecyl)-12-N-hexyl-12-methyl-3,10-dimethylidene-1-N-[3-(3-methylimidazolidin-1-yl)propyl]tridecane-1,12-diamine (PubChem CID 166912994) has the molecular formula C47H90N4 and a molecular weight of 711.26 g/mol. Its IUPAC name is 12-N-(13,13-dimethyl-3,10-dimethylidenetetradecyl)-12-N-hexyl-12-methyl-3,10-dimethylidene-1-N-[3-(3-methylimidazolidin-1-yl)propyl]tridecane-1,12-diamine.

Molecular Properties

• Compound Name: 12-N-(13,13-dimethyl-3,10-dimethylidenetetradecyl)-12-N-hexyl-12-methyl-3,10-dimethylidene-1-N-[3-(3-methylimidazolidin-1-yl)propyl]tridecane-1,12-diamine
• PubChem CID: 166912994
• Molecular Formula: C47H90N4
• Molecular Weight: 711.26 g/mol
• Exact Mass: 710.72
• IUPAC Name: 12-N-(13,13-dimethyl-3,10-dimethylidenetetradecyl)-12-N-hexyl-12-methyl-3,10-dimethylidene-1-N-[3-(3-methylimidazolidin-1-yl)propyl]tridecane-1,12-diamine
• SMILES: C=C(CCCCCCC(=C)CC(C)(C)N(CCCCCC)CCC(=C)CCCCCCC(=C)CCC(C)(C)C)CCNCCCN1CCN(C)C1
• InChI: InChI=1S/C47H90N4/c1-12-13-14-23-36-51(37-31-44(4)27-21-16-15-19-25-42(2)29-32-46(6,7)8)47(9,10)40-45(5)28-22-18-17-20-26-43(3)30-34-48-33-24-35-50-39-38-49(11)41-50/h48H,2-5,12-41H2,1,6-11H3
• InChIKey: HENQRZYOFCQSCT-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 21.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.26
LogP ≤ 5	12.73
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'}

Frequently Asked Questions

What is the IUPAC name of 12-N-(13,13-dimethyl-3,10-dimethylidenetetradecyl)-12-N-hexyl-12-methyl-3,10-dimethylidene-1-N-[3-(3-methylimidazolidin-1-yl)propyl]tridecane-1,12-diamine?

The IUPAC name of 12-N-(13,13-dimethyl-3,10-dimethylidenetetradecyl)-12-N-hexyl-12-methyl-3,10-dimethylidene-1-N-[3-(3-methylimidazolidin-1-yl)propyl]tridecane-1,12-diamine (CID 166912994) is 12-N-(13,13-dimethyl-3,10-dimethylidenetetradecyl)-12-N-hexyl-12-methyl-3,10-dimethylidene-1-N-[3-(3-methylimidazolidin-1-yl)propyl]tridecane-1,12-diamine.

What is the SMILES notation for 12-N-(13,13-dimethyl-3,10-dimethylidenetetradecyl)-12-N-hexyl-12-methyl-3,10-dimethylidene-1-N-[3-(3-methylimidazolidin-1-yl)propyl]tridecane-1,12-diamine?

The canonical SMILES for 12-N-(13,13-dimethyl-3,10-dimethylidenetetradecyl)-12-N-hexyl-12-methyl-3,10-dimethylidene-1-N-[3-(3-methylimidazolidin-1-yl)propyl]tridecane-1,12-diamine is C=C(CCCCCCC(=C)CC(C)(C)N(CCCCCC)CCC(=C)CCCCCCC(=C)CCC(C)(C)C)CCNCCCN1CCN(C)C1.

What is the InChIKey of 12-N-(13,13-dimethyl-3,10-dimethylidenetetradecyl)-12-N-hexyl-12-methyl-3,10-dimethylidene-1-N-[3-(3-methylimidazolidin-1-yl)propyl]tridecane-1,12-diamine?

The InChIKey is HENQRZYOFCQSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H90N4/c1-12-13-14-23-36-51(37-31-44(4)27-21-16-15-19-25-42(2)29-32-46(6,7)8)47(9,10)40-45(5)28-22-18-17-20-26-43(3)30-34-48-33-24-35-50-39-38-49(11)41-50/h48H,2-5,12-41H2,1,6-11H3.

What are the key properties of 12-N-(13,13-dimethyl-3,10-dimethylidenetetradecyl)-12-N-hexyl-12-methyl-3,10-dimethylidene-1-N-[3-(3-methylimidazolidin-1-yl)propyl]tridecane-1,12-diamine?

12-N-(13,13-dimethyl-3,10-dimethylidenetetradecyl)-12-N-hexyl-12-methyl-3,10-dimethylidene-1-N-[3-(3-methylimidazolidin-1-yl)propyl]tridecane-1,12-diamine has a molecular weight of 711.26 g/mol, XLogP of 12.73, 34 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N-(13,13-dimethyl-3,10-dimethylidenetetradecyl)-12-N-hexyl-12-methyl-3,10-dimethylidene-1-N-[3-(3-methylimidazolidin-1-yl)propyl]tridecane-1,12-diamine is sourced from PubChem (CID 166912994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).