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

C23H50ClN9 — CID 45265015

IUPAC2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
SMILESCNc1nc(NC)nc(NCCCNCCCCCCCCCCCCNCCCN)n1.Cl
InChIInChI=1S/C23H49N9.ClH/c1-25-21-30-22(26-2)32-23(31-21)29-20-14-19-28-17-12-10-8-6-4-3-5-7-9-11-16-27-18-13-15-24;/h27-28H,3-20,24H2,1-2H3,(H3,25,26,29,30,31,32);1H
InChIKeyXLFLYYNHXNLWKY-UHFFFAOYSA-N
MW488.17 g/mol
LogP3.61
Rot. Bonds23

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

2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride (PubChem CID 45265015) has the molecular formula C23H50ClN9 and a molecular weight of 488.17 g/mol. Its IUPAC name is 2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride.

Molecular Properties

Compound Name2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
PubChem CID45265015
Molecular FormulaC23H50ClN9
Molecular Weight488.17 g/mol
Exact Mass487.39
IUPAC Name2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
SMILESCNc1nc(NC)nc(NCCCNCCCCCCCCCCCCNCCCN)n1.Cl
InChIInChI=1S/C23H49N9.ClH/c1-25-21-30-22(26-2)32-23(31-21)29-20-14-19-28-17-12-10-8-6-4-3-5-7-9-11-16-27-18-13-15-24;/h27-28H,3-20,24H2,1-2H3,(H3,25,26,29,30,31,32);1H
InChIKeyXLFLYYNHXNLWKY-UHFFFAOYSA-N
XLogP3.61
TPSA124.84 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.17
LogP ≤ 53.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

N-Octadecyl-1,3,5-triazine-2,4,6-triamine
CID 89073
6-N-[3-[12-[3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-2-N,2-N,4-N,4-N-tetramethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 45261415
2-N-[3-[9-[3-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]nonylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 45261565
2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 45261578
2-N-[3-[9-(3-aminopropylamino)nonylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 45261600
4-N-[3-[12-[3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 45261605
6-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-2-N,2-N,4-N,4-N-tetramethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 45261617
2-N-[3-[12-[3-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N-methyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 45261636
2-N-[3-[12-[3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propylamino]dodecylamino]propyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 45261655
4-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 45264920
N,N'''-Dodecane-1,12-diylbis(1,3,5-triazine-2,4,6-triamine)
CID 6454306
2-N-[3-[12-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 45261574

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The IUPAC name of 2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride (CID 45265015) is 2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride.
What is the SMILES notation for 2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The canonical SMILES for 2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride is CNc1nc(NC)nc(NCCCNCCCCCCCCCCCCNCCCN)n1.Cl.
What is the InChIKey of 2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The InChIKey is XLFLYYNHXNLWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49N9.ClH/c1-25-21-30-22(26-2)32-23(31-21)29-20-14-19-28-17-12-10-8-6-4-3-5-7-9-11-16-27-18-13-15-24;/h27-28H,3-20,24H2,1-2H3,(H3,25,26,29,30,31,32);1H.
What are the key properties of 2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?
2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride has a molecular weight of 488.17 g/mol, XLogP of 3.61, 23 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-[12-(3-aminopropylamino)dodecylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride is sourced from PubChem (CID 45265015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).