7-[[4,6-bis(7-hydroxyheptylamino)-1,3,5-triazin-2-yl]amino]heptan-1-ol

C24H48N6O3 — CID 139959885

IUPAC7-[[4,6-bis(7-hydroxyheptylamino)-1,3,5-triazin-2-yl]amino]heptan-1-ol
SMILESOCCCCCCCNc1nc(NCCCCCCCO)nc(NCCCCCCCO)n1
InChIInChI=1S/C24H48N6O3/c31-19-13-7-1-4-10-16-25-22-28-23(26-17-11-5-2-8-14-20-32)30-24(29-22)27-18-12-6-3-9-15-21-33/h31-33H,1-21H2,(H3,25,26,27,28,29,30)
InChIKeyXPCOZFSVPAYYHS-UHFFFAOYSA-N
MW468.69 g/mol
LogP3.94
Rot. Bonds24

About 7-[[4,6-bis(7-hydroxyheptylamino)-1,3,5-triazin-2-yl]amino]heptan-1-ol

7-[[4,6-bis(7-hydroxyheptylamino)-1,3,5-triazin-2-yl]amino]heptan-1-ol (PubChem CID 139959885) has the molecular formula C24H48N6O3 and a molecular weight of 468.69 g/mol. Its IUPAC name is 7-[[4,6-bis(7-hydroxyheptylamino)-1,3,5-triazin-2-yl]amino]heptan-1-ol.

Molecular Properties

Compound Name7-[[4,6-bis(7-hydroxyheptylamino)-1,3,5-triazin-2-yl]amino]heptan-1-ol
PubChem CID139959885
Molecular FormulaC24H48N6O3
Molecular Weight468.69 g/mol
Exact Mass468.38
IUPAC Name7-[[4,6-bis(7-hydroxyheptylamino)-1,3,5-triazin-2-yl]amino]heptan-1-ol
SMILESOCCCCCCCNc1nc(NCCCCCCCO)nc(NCCCCCCCO)n1
InChIInChI=1S/C24H48N6O3/c31-19-13-7-1-4-10-16-25-22-28-23(26-17-11-5-2-8-14-20-32)30-24(29-22)27-18-12-6-3-9-15-21-33/h31-33H,1-21H2,(H3,25,26,27,28,29,30)
InChIKeyXPCOZFSVPAYYHS-UHFFFAOYSA-N
XLogP3.94
TPSA135.45 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 53.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[[4,6-bis(7-hydroxyheptylamino)-1,3,5-triazin-2-yl]amino]heptan-1-ol with MolForge

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Related Compounds

5-[[4,6-bis(5-hydroxypentylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
CID 12010696
5-[[4-amino-6-[5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]pentylamino]-1,3,5-triazin-2-yl]amino]pentan-1-ol
CID 139460807
12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecan-1-ol
CID 139959880
5-[[4-[5-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
CID 139460958
5-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
CID 107324197
6-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]hexan-1-ol
CID 107855279
6-[[4-ethoxy-6-(propylamino)-1,3,5-triazin-2-yl]amino]hexan-1-ol
CID 107855312
4-[[4-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-6-(4-fluorobutylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
CID 145427155
6-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]hexan-1-ol
CID 107855348
4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]butan-1-ol
CID 106842670
5-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]pentan-1-ol
CID 82461024
[[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol
CID 158284929

Frequently Asked Questions

What is the IUPAC name of 7-[[4,6-bis(7-hydroxyheptylamino)-1,3,5-triazin-2-yl]amino]heptan-1-ol?
The IUPAC name of 7-[[4,6-bis(7-hydroxyheptylamino)-1,3,5-triazin-2-yl]amino]heptan-1-ol (CID 139959885) is 7-[[4,6-bis(7-hydroxyheptylamino)-1,3,5-triazin-2-yl]amino]heptan-1-ol.
What is the SMILES notation for 7-[[4,6-bis(7-hydroxyheptylamino)-1,3,5-triazin-2-yl]amino]heptan-1-ol?
The canonical SMILES for 7-[[4,6-bis(7-hydroxyheptylamino)-1,3,5-triazin-2-yl]amino]heptan-1-ol is OCCCCCCCNc1nc(NCCCCCCCO)nc(NCCCCCCCO)n1.
What is the InChIKey of 7-[[4,6-bis(7-hydroxyheptylamino)-1,3,5-triazin-2-yl]amino]heptan-1-ol?
The InChIKey is XPCOZFSVPAYYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N6O3/c31-19-13-7-1-4-10-16-25-22-28-23(26-17-11-5-2-8-14-20-32)30-24(29-22)27-18-12-6-3-9-15-21-33/h31-33H,1-21H2,(H3,25,26,27,28,29,30).
What are the key properties of 7-[[4,6-bis(7-hydroxyheptylamino)-1,3,5-triazin-2-yl]amino]heptan-1-ol?
7-[[4,6-bis(7-hydroxyheptylamino)-1,3,5-triazin-2-yl]amino]heptan-1-ol has a molecular weight of 468.69 g/mol, XLogP of 3.94, 24 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4,6-bis(7-hydroxyheptylamino)-1,3,5-triazin-2-yl]amino]heptan-1-ol is sourced from PubChem (CID 139959885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).