4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine

C38H50N12 — CID 11093629

IUPAC4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCNc1nc(NCc2ccccc2)nc(NCc2cccc(CNc3nc(NCCCCC)nc(NCc4ccccc4)n3)c2)n1
InChIInChI=1S/C38H50N12/c1-3-5-13-22-39-33-45-35(41-25-29-16-9-7-10-17-29)49-37(47-33)43-27-31-20-15-21-32(24-31)28-44-38-48-34(40-23-14-6-4-2)46-36(50-38)42-26-30-18-11-8-12-19-30/h7-12,15-21,24H,3-6,13-14,22-23,25-28H2,1-2H3,(H3,39,41,43,45,47,49)(H3,40,42,44,46,48,50)
InChIKeyNGAAWXHPYCFCCF-UHFFFAOYSA-N
MW674.90 g/mol
LogP7.71
Rot. Bonds22

About 4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine

4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 11093629) has the molecular formula C38H50N12 and a molecular weight of 674.90 g/mol. Its IUPAC name is 4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine
PubChem CID11093629
Molecular FormulaC38H50N12
Molecular Weight674.90 g/mol
Exact Mass674.43
IUPAC Name4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCNc1nc(NCc2ccccc2)nc(NCc2cccc(CNc3nc(NCCCCC)nc(NCc4ccccc4)n3)c2)n1
InChIInChI=1S/C38H50N12/c1-3-5-13-22-39-33-45-35(41-25-29-16-9-7-10-17-29)49-37(47-33)43-27-31-20-15-21-32(24-31)28-44-38-48-34(40-23-14-6-4-2)46-36(50-38)42-26-30-18-11-8-12-19-30/h7-12,15-21,24H,3-6,13-14,22-23,25-28H2,1-2H3,(H3,39,41,43,45,47,49)(H3,40,42,44,46,48,50)
InChIKeyNGAAWXHPYCFCCF-UHFFFAOYSA-N
XLogP7.71
TPSA149.52 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500674.90
LogP ≤ 57.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine (CID 11093629) is 4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine is CCCCCNc1nc(NCc2ccccc2)nc(NCc2cccc(CNc3nc(NCCCCC)nc(NCc4ccccc4)n3)c2)n1.
What is the InChIKey of 4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is NGAAWXHPYCFCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N12/c1-3-5-13-22-39-33-45-35(41-25-29-16-9-7-10-17-29)49-37(47-33)43-27-31-20-15-21-32(24-31)28-44-38-48-34(40-23-14-6-4-2)46-36(50-38)42-26-30-18-11-8-12-19-30/h7-12,15-21,24H,3-6,13-14,22-23,25-28H2,1-2H3,(H3,39,41,43,45,47,49)(H3,40,42,44,46,48,50).
What are the key properties of 4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine?
4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 674.90 g/mol, XLogP of 7.71, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 11093629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).