4-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine

C23H49N9 — CID 10917380

IUPAC4-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
SMILESCN(C)c1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCN)n1
InChIInChI=1S/C23H49N9/c1-32(2)23-30-21(25)29-22(31-23)28-20-14-19-27-17-12-10-8-6-4-3-5-7-9-11-16-26-18-13-15-24/h26-27H,3-20,24H2,1-2H3,(H3,25,28,29,30,31)
InChIKeyBGBCVXMXYULXKT-UHFFFAOYSA-N
MW451.71 g/mol
LogP2.75
Rot. Bonds22

About 4-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine

4-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 10917380) has the molecular formula C23H49N9 and a molecular weight of 451.71 g/mol. Its IUPAC name is 4-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
PubChem CID10917380
Molecular FormulaC23H49N9
Molecular Weight451.71 g/mol
Exact Mass451.41
IUPAC Name4-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
SMILESCN(C)c1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCN)n1
InChIInChI=1S/C23H49N9/c1-32(2)23-30-21(25)29-22(31-23)28-20-14-19-27-17-12-10-8-6-4-3-5-7-9-11-16-26-18-13-15-24/h26-27H,3-20,24H2,1-2H3,(H3,25,28,29,30,31)
InChIKeyBGBCVXMXYULXKT-UHFFFAOYSA-N
XLogP2.75
TPSA130.04 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.71
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine (CID 10917380) is 4-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine is CN(C)c1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCN)n1.
What is the InChIKey of 4-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is BGBCVXMXYULXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49N9/c1-32(2)23-30-21(25)29-22(31-23)28-20-14-19-27-17-12-10-8-6-4-3-5-7-9-11-16-26-18-13-15-24/h26-27H,3-20,24H2,1-2H3,(H3,25,28,29,30,31).
What are the key properties of 4-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine?
4-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 451.71 g/mol, XLogP of 2.75, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 10917380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).