2-N-(2-aminoethyl)-4-N,6-N-bis[3-[bis(pyridin-2-ylmethyl)amino]propyl]-1,3,5-triazine-2,4,6-triamine

C35H45N13 — CID 102530865

IUPAC2-N-(2-aminoethyl)-4-N,6-N-bis[3-[bis(pyridin-2-ylmethyl)amino]propyl]-1,3,5-triazine-2,4,6-triamine
SMILESNCCNc1nc(NCCCN(Cc2ccccn2)Cc2ccccn2)nc(NCCCN(Cc2ccccn2)Cc2ccccn2)n1
InChIInChI=1S/C35H45N13/c36-15-22-43-35-45-33(41-20-9-23-47(25-29-11-1-5-16-37-29)26-30-12-2-6-17-38-30)44-34(46-35)42-21-10-24-48(27-31-13-3-7-18-39-31)28-32-14-4-8-19-40-32/h1-8,11-14,16-19H,9-10,15,20-28,36H2,(H3,41,42,43,44,45,46)
InChIKeyHDZGQGNLPCKBOT-UHFFFAOYSA-N
MW647.84 g/mol
LogP3.83
Rot. Bonds21

About 2-N-(2-aminoethyl)-4-N,6-N-bis[3-[bis(pyridin-2-ylmethyl)amino]propyl]-1,3,5-triazine-2,4,6-triamine

2-N-(2-aminoethyl)-4-N,6-N-bis[3-[bis(pyridin-2-ylmethyl)amino]propyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 102530865) has the molecular formula C35H45N13 and a molecular weight of 647.84 g/mol. Its IUPAC name is 2-N-(2-aminoethyl)-4-N,6-N-bis[3-[bis(pyridin-2-ylmethyl)amino]propyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(2-aminoethyl)-4-N,6-N-bis[3-[bis(pyridin-2-ylmethyl)amino]propyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID102530865
Molecular FormulaC35H45N13
Molecular Weight647.84 g/mol
Exact Mass647.39
IUPAC Name2-N-(2-aminoethyl)-4-N,6-N-bis[3-[bis(pyridin-2-ylmethyl)amino]propyl]-1,3,5-triazine-2,4,6-triamine
SMILESNCCNc1nc(NCCCN(Cc2ccccn2)Cc2ccccn2)nc(NCCCN(Cc2ccccn2)Cc2ccccn2)n1
InChIInChI=1S/C35H45N13/c36-15-22-43-35-45-33(41-20-9-23-47(25-29-11-1-5-16-37-29)26-30-12-2-6-17-38-30)44-34(46-35)42-21-10-24-48(27-31-13-3-7-18-39-31)28-32-14-4-8-19-40-32/h1-8,11-14,16-19H,9-10,15,20-28,36H2,(H3,41,42,43,44,45,46)
InChIKeyHDZGQGNLPCKBOT-UHFFFAOYSA-N
XLogP3.83
TPSA158.82 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

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CID 18441336
N,N'-bis(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]propane-1,3-diamine
CID 102283031
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CID 102075024
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113
1,8-bis[3-[bis(pyridin-2-ylmethyl)amino]propylamino]anthracene-9,10-dione
CID 132594516
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
cobalt(2+);N'-(pyridin-2-ylmethyl)-N'-[2-(2,4,6-trimethylanilino)ethyl]-N-(2,4,6-trimethylphenyl)propane-1,3-diamine;dibromide
CID 18441534
N-prop-2-ynyl-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 102448353
N',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate
CID 160678360
cobalt(2+);N'-(pyridin-2-ylmethyl)-N'-[2-(2,4,6-triethylanilino)ethyl]-N-(2,4,6-triethylphenyl)propane-1,3-diamine;dibromide
CID 18441476
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminoethyl)-4-N,6-N-bis[3-[bis(pyridin-2-ylmethyl)amino]propyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-(2-aminoethyl)-4-N,6-N-bis[3-[bis(pyridin-2-ylmethyl)amino]propyl]-1,3,5-triazine-2,4,6-triamine (CID 102530865) is 2-N-(2-aminoethyl)-4-N,6-N-bis[3-[bis(pyridin-2-ylmethyl)amino]propyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-(2-aminoethyl)-4-N,6-N-bis[3-[bis(pyridin-2-ylmethyl)amino]propyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-(2-aminoethyl)-4-N,6-N-bis[3-[bis(pyridin-2-ylmethyl)amino]propyl]-1,3,5-triazine-2,4,6-triamine is NCCNc1nc(NCCCN(Cc2ccccn2)Cc2ccccn2)nc(NCCCN(Cc2ccccn2)Cc2ccccn2)n1.
What is the InChIKey of 2-N-(2-aminoethyl)-4-N,6-N-bis[3-[bis(pyridin-2-ylmethyl)amino]propyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is HDZGQGNLPCKBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N13/c36-15-22-43-35-45-33(41-20-9-23-47(25-29-11-1-5-16-37-29)26-30-12-2-6-17-38-30)44-34(46-35)42-21-10-24-48(27-31-13-3-7-18-39-31)28-32-14-4-8-19-40-32/h1-8,11-14,16-19H,9-10,15,20-28,36H2,(H3,41,42,43,44,45,46).
What are the key properties of 2-N-(2-aminoethyl)-4-N,6-N-bis[3-[bis(pyridin-2-ylmethyl)amino]propyl]-1,3,5-triazine-2,4,6-triamine?
2-N-(2-aminoethyl)-4-N,6-N-bis[3-[bis(pyridin-2-ylmethyl)amino]propyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 647.84 g/mol, XLogP of 3.83, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-aminoethyl)-4-N,6-N-bis[3-[bis(pyridin-2-ylmethyl)amino]propyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 102530865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).