pentadecanoic acid;1,1,3,3-tetramethylguanidine

C20H43N3O2 — CID 87629071

IUPACpentadecanoic acid;1,1,3,3-tetramethylguanidine
SMILESCCCCCCCCCCCCCCC(=O)O.[H]N=C(N(C)C)N(C)C
InChIInChI=1S/C15H30O2.C5H13N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;1-7(2)5(6)8(3)4/h2-14H2,1H3,(H,16,17);6H,1-4H3
InChIKeyXZMONWFQFSLVDA-UHFFFAOYSA-N
MW357.58 g/mol
LogP5.21
Rot. Bonds13

About pentadecanoic acid;1,1,3,3-tetramethylguanidine

pentadecanoic acid;1,1,3,3-tetramethylguanidine (PubChem CID 87629071) has the molecular formula C20H43N3O2 and a molecular weight of 357.58 g/mol. Its IUPAC name is pentadecanoic acid;1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Namepentadecanoic acid;1,1,3,3-tetramethylguanidine
PubChem CID87629071
Molecular FormulaC20H43N3O2
Molecular Weight357.58 g/mol
Exact Mass357.34
IUPAC Namepentadecanoic acid;1,1,3,3-tetramethylguanidine
SMILESCCCCCCCCCCCCCCC(=O)O.[H]N=C(N(C)C)N(C)C
InChIInChI=1S/C15H30O2.C5H13N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;1-7(2)5(6)8(3)4/h2-14H2,1H3,(H,16,17);6H,1-4H3
InChIKeyXZMONWFQFSLVDA-UHFFFAOYSA-N
XLogP5.21
TPSA67.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.58
LogP ≤ 55.21
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'}

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Related Compounds

N,N-dimethylmethanamine;octanoic acid
CID 173098896
dodecanoic acid;nitroxyl
CID 175410517
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269
CID 131882435
CID 131882435

Frequently Asked Questions

What is the IUPAC name of pentadecanoic acid;1,1,3,3-tetramethylguanidine?
The IUPAC name of pentadecanoic acid;1,1,3,3-tetramethylguanidine (CID 87629071) is pentadecanoic acid;1,1,3,3-tetramethylguanidine.
What is the SMILES notation for pentadecanoic acid;1,1,3,3-tetramethylguanidine?
The canonical SMILES for pentadecanoic acid;1,1,3,3-tetramethylguanidine is CCCCCCCCCCCCCCC(=O)O.[H]N=C(N(C)C)N(C)C.
What is the InChIKey of pentadecanoic acid;1,1,3,3-tetramethylguanidine?
The InChIKey is XZMONWFQFSLVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2.C5H13N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;1-7(2)5(6)8(3)4/h2-14H2,1H3,(H,16,17);6H,1-4H3.
What are the key properties of pentadecanoic acid;1,1,3,3-tetramethylguanidine?
pentadecanoic acid;1,1,3,3-tetramethylguanidine has a molecular weight of 357.58 g/mol, XLogP of 5.21, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecanoic acid;1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 87629071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).