2-N,4-N,6-N-tris[4-(2-methylpropoxy)butyl]-1,3,5-triazine-2,4,6-triamine

C27H54N6O3 — CID 54044643

IUPAC2-N,4-N,6-N-tris[4-(2-methylpropoxy)butyl]-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)COCCCCNc1nc(NCCCCOCC(C)C)nc(NCCCCOCC(C)C)n1
InChIInChI=1S/C27H54N6O3/c1-22(2)19-34-16-10-7-13-28-25-31-26(29-14-8-11-17-35-20-23(3)4)33-27(32-25)30-15-9-12-18-36-21-24(5)6/h22-24H,7-21H2,1-6H3,(H3,28,29,30,31,32,33)
InChIKeyLOSCSLCHNGNITC-UHFFFAOYSA-N
MW510.77 g/mol
LogP5.47
Rot. Bonds24

About 2-N,4-N,6-N-tris[4-(2-methylpropoxy)butyl]-1,3,5-triazine-2,4,6-triamine

2-N,4-N,6-N-tris[4-(2-methylpropoxy)butyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 54044643) has the molecular formula C27H54N6O3 and a molecular weight of 510.77 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris[4-(2-methylpropoxy)butyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N,6-N-tris[4-(2-methylpropoxy)butyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID54044643
Molecular FormulaC27H54N6O3
Molecular Weight510.77 g/mol
Exact Mass510.43
IUPAC Name2-N,4-N,6-N-tris[4-(2-methylpropoxy)butyl]-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)COCCCCNc1nc(NCCCCOCC(C)C)nc(NCCCCOCC(C)C)n1
InChIInChI=1S/C27H54N6O3/c1-22(2)19-34-16-10-7-13-28-25-31-26(29-14-8-11-17-35-20-23(3)4)33-27(32-25)30-15-9-12-18-36-21-24(5)6/h22-24H,7-21H2,1-6H3,(H3,28,29,30,31,32,33)
InChIKeyLOSCSLCHNGNITC-UHFFFAOYSA-N
XLogP5.47
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.77
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-N,4-N,6-N-tris[3-[4-[4-[4-(2-octyldodecoxy)butoxy]butoxy]butoxy]propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841555
2-N,4-N,6-N-tris[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841536
N-ethyl-4-(2-methylpropoxy)butan-1-amine
CID 62445495
2-N,4-N,6-N-tris[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841533
2-[3-(2-methylpropoxy)propylamino]pyrimidine-4-carbonitrile
CID 114097995
2-N,4-N,6-N-tris(4-hydroperoxybutyl)-1,3,5-triazine-2,4,6-triamine
CID 88505011
2-methyl-1-[3-(2-methylpropoxy)propoxy]propane
CID 22020669
N-[4-(2-methylpropoxy)butyl]cyclopropanamine
CID 62445498
6-chloro-2-N-(4-propan-2-yloxybutyl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 106014722
1-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropoxy)butane
CID 139316790
N-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine
CID 103609074
7-methyl-1-(2-methylpropoxy)octane
CID 23222552

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N,6-N-tris[4-(2-methylpropoxy)butyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N,6-N-tris[4-(2-methylpropoxy)butyl]-1,3,5-triazine-2,4,6-triamine (CID 54044643) is 2-N,4-N,6-N-tris[4-(2-methylpropoxy)butyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N,6-N-tris[4-(2-methylpropoxy)butyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N,6-N-tris[4-(2-methylpropoxy)butyl]-1,3,5-triazine-2,4,6-triamine is CC(C)COCCCCNc1nc(NCCCCOCC(C)C)nc(NCCCCOCC(C)C)n1.
What is the InChIKey of 2-N,4-N,6-N-tris[4-(2-methylpropoxy)butyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is LOSCSLCHNGNITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N6O3/c1-22(2)19-34-16-10-7-13-28-25-31-26(29-14-8-11-17-35-20-23(3)4)33-27(32-25)30-15-9-12-18-36-21-24(5)6/h22-24H,7-21H2,1-6H3,(H3,28,29,30,31,32,33).
What are the key properties of 2-N,4-N,6-N-tris[4-(2-methylpropoxy)butyl]-1,3,5-triazine-2,4,6-triamine?
2-N,4-N,6-N-tris[4-(2-methylpropoxy)butyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 510.77 g/mol, XLogP of 5.47, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,6-N-tris[4-(2-methylpropoxy)butyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 54044643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).