N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine;tetrahydrochloride

C25H52Cl4N4 — CID 155550527

About N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine;tetrahydrochloride

N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine;tetrahydrochloride (PubChem CID 155550527) has the molecular formula C25H52Cl4N4 and a molecular weight of 550.53 g/mol. Its IUPAC name is N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine;tetrahydrochloride.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine;tetrahydrochloride
• PubChem CID: 155550527
• Molecular Formula: C25H52Cl4N4
• Molecular Weight: 550.53 g/mol
• Exact Mass: 548.29
• IUPAC Name: N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine;tetrahydrochloride
• SMILES: CC(C)=C/C=C\C(C)=C/CC/C(C)=C/CNCCCNCCCCNCCCN.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C25H48N4.4ClH/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-22-29-21-10-20-28-18-6-5-17-27-19-9-16-26;;;;/h7,11-13,15,27-29H,5-6,8-10,14,16-22,26H2,1-4H3;4*1H/b12-7-,24-13-,25-15+
• InChIKey: CNADGWUAZGQOHA-CPUMCFACSA-N
• XLogP: 6.16
• TPSA: 62.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.53
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine;tetrahydrochloride?

The IUPAC name of N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine;tetrahydrochloride (CID 155550527) is N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine;tetrahydrochloride.

What is the SMILES notation for N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine;tetrahydrochloride?

The canonical SMILES for N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine;tetrahydrochloride is CC(C)=C/C=C\C(C)=C/CC/C(C)=C/CNCCCNCCCCNCCCN.Cl.Cl.Cl.Cl.

What is the InChIKey of N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine;tetrahydrochloride?

The InChIKey is CNADGWUAZGQOHA-CPUMCFACSA-N. The full InChI is InChI=1S/C25H48N4.4ClH/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-22-29-21-10-20-28-18-6-5-17-27-19-9-16-26;;;;/h7,11-13,15,27-29H,5-6,8-10,14,16-22,26H2,1-4H3;4*1H/b12-7-,24-13-,25-15+;;;;.

What are the key properties of N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine;tetrahydrochloride?

N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine;tetrahydrochloride has a molecular weight of 550.53 g/mol, XLogP of 6.16, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine;tetrahydrochloride is sourced from PubChem (CID 155550527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).