2-N-[3-[9-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]nonylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride

C25H51ClN14 — CID 45261626

IUPAC2-N-[3-[9-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]nonylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
SMILESCNc1nc(NC)nc(NCCCNCCCCCCCCCNCCCNc2nc(NC)nc(NC)n2)n1.Cl
InChIInChI=1S/C25H50N14.ClH/c1-26-20-34-21(27-2)37-24(36-20)32-18-12-16-30-14-10-8-6-5-7-9-11-15-31-17-13-19-33-25-38-22(28-3)35-23(29-4)39-25;/h30-31H,5-19H2,1-4H3,(H3,26,27,32,34,36,37)(H3,28,29,33,35,38,39);1H
InChIKeyHHIBQWSAQPOGRV-UHFFFAOYSA-N
MW583.23 g/mol
LogP2.86
Rot. Bonds24

About 2-N-[3-[9-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]nonylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride

2-N-[3-[9-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]nonylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride (PubChem CID 45261626) has the molecular formula C25H51ClN14 and a molecular weight of 583.23 g/mol. Its IUPAC name is 2-N-[3-[9-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]nonylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride.

Molecular Properties

Compound Name2-N-[3-[9-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]nonylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
PubChem CID45261626
Molecular FormulaC25H51ClN14
Molecular Weight583.23 g/mol
Exact Mass582.41
IUPAC Name2-N-[3-[9-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]nonylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
SMILESCNc1nc(NC)nc(NCCCNCCCCCCCCCNCCCNc2nc(NC)nc(NC)n2)n1.Cl
InChIInChI=1S/C25H50N14.ClH/c1-26-20-34-21(27-2)37-24(36-20)32-18-12-16-30-14-10-8-6-5-7-9-11-15-31-17-13-19-33-25-38-22(28-3)35-23(29-4)39-25;/h30-31H,5-19H2,1-4H3,(H3,26,27,32,34,36,37)(H3,28,29,33,35,38,39);1H
InChIKeyHHIBQWSAQPOGRV-UHFFFAOYSA-N
XLogP2.86
TPSA173.58 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500583.23
LogP ≤ 52.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-N-[3-[9-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]nonylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[9-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]nonylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The IUPAC name of 2-N-[3-[9-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]nonylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride (CID 45261626) is 2-N-[3-[9-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]nonylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride.
What is the SMILES notation for 2-N-[3-[9-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]nonylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The canonical SMILES for 2-N-[3-[9-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]nonylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride is CNc1nc(NC)nc(NCCCNCCCCCCCCCNCCCNc2nc(NC)nc(NC)n2)n1.Cl.
What is the InChIKey of 2-N-[3-[9-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]nonylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The InChIKey is HHIBQWSAQPOGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N14.ClH/c1-26-20-34-21(27-2)37-24(36-20)32-18-12-16-30-14-10-8-6-5-7-9-11-15-31-17-13-19-33-25-38-22(28-3)35-23(29-4)39-25;/h30-31H,5-19H2,1-4H3,(H3,26,27,32,34,36,37)(H3,28,29,33,35,38,39);1H.
What are the key properties of 2-N-[3-[9-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]nonylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?
2-N-[3-[9-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]nonylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride has a molecular weight of 583.23 g/mol, XLogP of 2.86, 24 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-[9-[3-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]propylamino]nonylamino]propyl]-4-N,6-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride is sourced from PubChem (CID 45261626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).