5,9,13-tricyano-2-N',6-N',10-N'-trihydroxy-2,2,14,14-tetramethylpentadecane-2,6,10-tricarboximidamide

C25H43N9O3 — CID 172930124

IUPAC5,9,13-tricyano-2-N',6-N',10-N'-trihydroxy-2,2,14,14-tetramethylpentadecane-2,6,10-tricarboximidamide
SMILESCC(C)(C)C(C#N)CC(CC(C#N)CC(CC(C#N)CC(C(N)=NO)C(C)(C)C)/C(N)=N/O)C(N)=NO
InChIInChI=1S/C25H43N9O3/c1-24(2,3)19(14-28)11-18(22(30)33-36)8-15(12-26)7-17(21(29)32-35)9-16(13-27)10-20(23(31)34-37)25(4,5)6/h15-20,35-37H,7-11H2,1-6H3,(H2,29,32)(H2,30,33)(H2,31,34)
InChIKeyAPVTULOFESDZBJ-UHFFFAOYSA-N
MW517.68 g/mol
LogP3.54
Rot. Bonds13

About 5,9,13-tricyano-2-N',6-N',10-N'-trihydroxy-2,2,14,14-tetramethylpentadecane-2,6,10-tricarboximidamide

5,9,13-tricyano-2-N',6-N',10-N'-trihydroxy-2,2,14,14-tetramethylpentadecane-2,6,10-tricarboximidamide (PubChem CID 172930124) has the molecular formula C25H43N9O3 and a molecular weight of 517.68 g/mol. Its IUPAC name is 5,9,13-tricyano-2-N',6-N',10-N'-trihydroxy-2,2,14,14-tetramethylpentadecane-2,6,10-tricarboximidamide.

Molecular Properties

Compound Name5,9,13-tricyano-2-N',6-N',10-N'-trihydroxy-2,2,14,14-tetramethylpentadecane-2,6,10-tricarboximidamide
PubChem CID172930124
Molecular FormulaC25H43N9O3
Molecular Weight517.68 g/mol
Exact Mass517.35
IUPAC Name5,9,13-tricyano-2-N',6-N',10-N'-trihydroxy-2,2,14,14-tetramethylpentadecane-2,6,10-tricarboximidamide
SMILESCC(C)(C)C(C#N)CC(CC(C#N)CC(CC(C#N)CC(C(N)=NO)C(C)(C)C)/C(N)=N/O)C(N)=NO
InChIInChI=1S/C25H43N9O3/c1-24(2,3)19(14-28)11-18(22(30)33-36)8-15(12-26)7-17(21(29)32-35)9-16(13-27)10-20(23(31)34-37)25(4,5)6/h15-20,35-37H,7-11H2,1-6H3,(H2,29,32)(H2,30,33)(H2,31,34)
InChIKeyAPVTULOFESDZBJ-UHFFFAOYSA-N
XLogP3.54
TPSA247.20 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 53.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,9,13-tricyano-2-N',6-N',10-N'-trihydroxy-2,2,14,14-tetramethylpentadecane-2,6,10-tricarboximidamide?
The IUPAC name of 5,9,13-tricyano-2-N',6-N',10-N'-trihydroxy-2,2,14,14-tetramethylpentadecane-2,6,10-tricarboximidamide (CID 172930124) is 5,9,13-tricyano-2-N',6-N',10-N'-trihydroxy-2,2,14,14-tetramethylpentadecane-2,6,10-tricarboximidamide.
What is the SMILES notation for 5,9,13-tricyano-2-N',6-N',10-N'-trihydroxy-2,2,14,14-tetramethylpentadecane-2,6,10-tricarboximidamide?
The canonical SMILES for 5,9,13-tricyano-2-N',6-N',10-N'-trihydroxy-2,2,14,14-tetramethylpentadecane-2,6,10-tricarboximidamide is CC(C)(C)C(C#N)CC(CC(C#N)CC(CC(C#N)CC(C(N)=NO)C(C)(C)C)/C(N)=N/O)C(N)=NO.
What is the InChIKey of 5,9,13-tricyano-2-N',6-N',10-N'-trihydroxy-2,2,14,14-tetramethylpentadecane-2,6,10-tricarboximidamide?
The InChIKey is APVTULOFESDZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N9O3/c1-24(2,3)19(14-28)11-18(22(30)33-36)8-15(12-26)7-17(21(29)32-35)9-16(13-27)10-20(23(31)34-37)25(4,5)6/h15-20,35-37H,7-11H2,1-6H3,(H2,29,32)(H2,30,33)(H2,31,34).
What are the key properties of 5,9,13-tricyano-2-N',6-N',10-N'-trihydroxy-2,2,14,14-tetramethylpentadecane-2,6,10-tricarboximidamide?
5,9,13-tricyano-2-N',6-N',10-N'-trihydroxy-2,2,14,14-tetramethylpentadecane-2,6,10-tricarboximidamide has a molecular weight of 517.68 g/mol, XLogP of 3.54, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,13-tricyano-2-N',6-N',10-N'-trihydroxy-2,2,14,14-tetramethylpentadecane-2,6,10-tricarboximidamide is sourced from PubChem (CID 172930124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).