16-methylheptadecanoic acid;1,1,3,3-tetramethylguanidine

C23H49N3O2 — CID 175917154

IUPAC16-methylheptadecanoic acid;1,1,3,3-tetramethylguanidine
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.[H]N=C(N(C)C)N(C)C
InChIInChI=1S/C18H36O2.C5H13N3/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;1-7(2)5(6)8(3)4/h17H,3-16H2,1-2H3,(H,19,20);6H,1-4H3
InChIKeyYOVXJJQOCANFAY-UHFFFAOYSA-N
MW399.66 g/mol
LogP6.23
Rot. Bonds15

About 16-methylheptadecanoic acid;1,1,3,3-tetramethylguanidine

16-methylheptadecanoic acid;1,1,3,3-tetramethylguanidine (PubChem CID 175917154) has the molecular formula C23H49N3O2 and a molecular weight of 399.66 g/mol. Its IUPAC name is 16-methylheptadecanoic acid;1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name16-methylheptadecanoic acid;1,1,3,3-tetramethylguanidine
PubChem CID175917154
Molecular FormulaC23H49N3O2
Molecular Weight399.66 g/mol
Exact Mass399.38
IUPAC Name16-methylheptadecanoic acid;1,1,3,3-tetramethylguanidine
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.[H]N=C(N(C)C)N(C)C
InChIInChI=1S/C18H36O2.C5H13N3/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;1-7(2)5(6)8(3)4/h17H,3-16H2,1-2H3,(H,19,20);6H,1-4H3
InChIKeyYOVXJJQOCANFAY-UHFFFAOYSA-N
XLogP6.23
TPSA67.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.66
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 16-methylheptadecanoic acid;1,1,3,3-tetramethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

16-methylheptadecanoic acid
CID 87200881
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
λ2-plumbane;6-methylheptanoic acid
CID 175289081
6-methylheptanoic acid;vanadium
CID 174623955
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
12,17-dimethyloctadecanoic acid
CID 123475021
methoxymethane;16-methylheptadecanoic acid
CID 175921970
sodium;hydride;6-methylheptanoic acid
CID 174475906
docosanoic acid;2-methylpentadecane
CID 161174634

Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecanoic acid;1,1,3,3-tetramethylguanidine?
The IUPAC name of 16-methylheptadecanoic acid;1,1,3,3-tetramethylguanidine (CID 175917154) is 16-methylheptadecanoic acid;1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 16-methylheptadecanoic acid;1,1,3,3-tetramethylguanidine?
The canonical SMILES for 16-methylheptadecanoic acid;1,1,3,3-tetramethylguanidine is CC(C)CCCCCCCCCCCCCCC(=O)O.[H]N=C(N(C)C)N(C)C.
What is the InChIKey of 16-methylheptadecanoic acid;1,1,3,3-tetramethylguanidine?
The InChIKey is YOVXJJQOCANFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C5H13N3/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;1-7(2)5(6)8(3)4/h17H,3-16H2,1-2H3,(H,19,20);6H,1-4H3.
What are the key properties of 16-methylheptadecanoic acid;1,1,3,3-tetramethylguanidine?
16-methylheptadecanoic acid;1,1,3,3-tetramethylguanidine has a molecular weight of 399.66 g/mol, XLogP of 6.23, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecanoic acid;1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 175917154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).