N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine

C136H288N14 — CID 102324687

About N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine

N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine (PubChem CID 102324687) has the molecular formula C136H288N14 and a molecular weight of 2119.90 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine.

Molecular Properties

• Compound Name: N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine
• PubChem CID: 102324687
• Molecular Formula: C136H288N14
• Molecular Weight: 2119.90 g/mol
• Exact Mass: 2118.30
• IUPAC Name: N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine
• SMILES: CCCCCCCCCCCCNCCCN(CCCNCCCCCCCCCCCC)CCCN(CCCCN(CCCN(CCCNCCCCCCCCCCCC)CCCNCCCCCCCCCCCC)CCCN(CCCNCCCCCCCCCCCC)CCCNCCCCCCCCCCCC)CCCN(CCCNCCCCCCCCCCCC)CCCNCCCCCCCCCCCC
• InChI: InChI=1S/C136H288N14/c1-9-17-25-33-41-49-57-65-73-81-103-137-111-91-121-147(122-92-112-138-104-82-74-66-58-50-42-34-26-18-10-2)133-99-129-145(130-100-134-148(123-93-113-139-105-83-75-67-59-51-43-35-27-19-11-3)124-94-114-140-106-84-76-68-60-52-44-36-28-20-12-4)119-89-90-120-146(131-101-135-149(125-95-115-141-107-85-77-69-61-53-45-37-29-21-13-5)126-96-116-142-108-86-78-70-62-54-46-38-30-22-14-6)132-102-136-150(127-97-117-143-109-87-79-71-63-55-47-39-31-23-15-7)128-98-118-144-110-88-80-72-64-56-48-40-32-24-16-8/h137-144H,9-136H2,1-8H3
• InChIKey: JLJIBAHVYGYLJH-UHFFFAOYSA-N
• XLogP: 36.34
• TPSA: 115.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 141
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2119.90
LogP ≤ 5	36.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine?

The IUPAC name of N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine (CID 102324687) is N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine.

What is the SMILES notation for N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine?

The canonical SMILES for N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine is CCCCCCCCCCCCNCCCN(CCCNCCCCCCCCCCCC)CCCN(CCCCN(CCCN(CCCNCCCCCCCCCCCC)CCCNCCCCCCCCCCCC)CCCN(CCCNCCCCCCCCCCCC)CCCNCCCCCCCCCCCC)CCCN(CCCNCCCCCCCCCCCC)CCCNCCCCCCCCCCCC.

What is the InChIKey of N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine?

The InChIKey is JLJIBAHVYGYLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H288N14/c1-9-17-25-33-41-49-57-65-73-81-103-137-111-91-121-147(122-92-112-138-104-82-74-66-58-50-42-34-26-18-10-2)133-99-129-145(130-100-134-148(123-93-113-139-105-83-75-67-59-51-43-35-27-19-11-3)124-94-114-140-106-84-76-68-60-52-44-36-28-20-12-4)119-89-90-120-146(131-101-135-149(125-95-115-141-107-85-77-69-61-53-45-37-29-21-13-5)126-96-116-142-108-86-78-70-62-54-46-38-30-22-14-6)132-102-136-150(127-97-117-143-109-87-79-71-63-55-47-39-31-23-15-7)128-98-118-144-110-88-80-72-64-56-48-40-32-24-16-8/h137-144H,9-136H2,1-8H3.

What are the key properties of N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine?

N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine has a molecular weight of 2119.90 g/mol, XLogP of 36.34, 141 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine is sourced from PubChem (CID 102324687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).