bis(2-dodecylguanidine);terephthalic acid

C34H64N6O4 — CID 23623897

IUPACbis(2-dodecylguanidine);terephthalic acid
SMILESCCCCCCCCCCCCN=C(N)N.CCCCCCCCCCCCN=C(N)N.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/2C13H29N3.C8H6O4/c2*1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*2-12H2,1H3,(H4,14,15,16);1-4H,(H,9,10)(H,11,12)
InChIKeyPHXJHTRGDGMVKR-UHFFFAOYSA-N
MW620.92 g/mol
LogP7.44
Rot. Bonds24

About bis(2-dodecylguanidine);terephthalic acid

bis(2-dodecylguanidine);terephthalic acid (PubChem CID 23623897) has the molecular formula C34H64N6O4 and a molecular weight of 620.92 g/mol. Its IUPAC name is bis(2-dodecylguanidine);terephthalic acid.

Molecular Properties

Compound Namebis(2-dodecylguanidine);terephthalic acid
PubChem CID23623897
Molecular FormulaC34H64N6O4
Molecular Weight620.92 g/mol
Exact Mass620.50
IUPAC Namebis(2-dodecylguanidine);terephthalic acid
SMILESCCCCCCCCCCCCN=C(N)N.CCCCCCCCCCCCN=C(N)N.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/2C13H29N3.C8H6O4/c2*1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*2-12H2,1H3,(H4,14,15,16);1-4H,(H,9,10)(H,11,12)
InChIKeyPHXJHTRGDGMVKR-UHFFFAOYSA-N
XLogP7.44
TPSA203.40 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.92
LogP ≤ 57.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of bis(2-dodecylguanidine);terephthalic acid?
The IUPAC name of bis(2-dodecylguanidine);terephthalic acid (CID 23623897) is bis(2-dodecylguanidine);terephthalic acid.
What is the SMILES notation for bis(2-dodecylguanidine);terephthalic acid?
The canonical SMILES for bis(2-dodecylguanidine);terephthalic acid is CCCCCCCCCCCCN=C(N)N.CCCCCCCCCCCCN=C(N)N.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of bis(2-dodecylguanidine);terephthalic acid?
The InChIKey is PHXJHTRGDGMVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H29N3.C8H6O4/c2*1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*2-12H2,1H3,(H4,14,15,16);1-4H,(H,9,10)(H,11,12).
What are the key properties of bis(2-dodecylguanidine);terephthalic acid?
bis(2-dodecylguanidine);terephthalic acid has a molecular weight of 620.92 g/mol, XLogP of 7.44, 24 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-dodecylguanidine);terephthalic acid is sourced from PubChem (CID 23623897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).