acetic acid;octadecakis(guanidine)

C20H94N54O2 — CID 175088654

IUPACacetic acid;octadecakis(guanidine)
SMILESCC(=O)O.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N
InChIInChI=1S/C2H4O2.18CH5N3/c1-2(3)4;18*2-1(3)4/h1H3,(H,3,4);18*(H5,2,3,4)
InChIKeyIHOJHTWXGKJPNV-UHFFFAOYSA-N
MW1123.35 g/mol
LogP-20.81
Rot. Bonds

About acetic acid;octadecakis(guanidine)

acetic acid;octadecakis(guanidine) (PubChem CID 175088654) has the molecular formula C20H94N54O2 and a molecular weight of 1123.35 g/mol. Its IUPAC name is acetic acid;octadecakis(guanidine).

Molecular Properties

Compound Nameacetic acid;octadecakis(guanidine)
PubChem CID175088654
Molecular FormulaC20H94N54O2
Molecular Weight1123.35 g/mol
Exact Mass1122.89
IUPAC Nameacetic acid;octadecakis(guanidine)
SMILESCC(=O)O.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N
InChIInChI=1S/C2H4O2.18CH5N3/c1-2(3)4;18*2-1(3)4/h1H3,(H,3,4);18*(H5,2,3,4)
InChIKeyIHOJHTWXGKJPNV-UHFFFAOYSA-N
XLogP-20.81
TPSA1403.32 Ų
H-Bond Donors55
H-Bond Acceptors19
Rotatable Bonds
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.35
LogP ≤ 5-20.81
H-Bond Donors ≤ 555
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze acetic acid;octadecakis(guanidine) 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

acetic acid;pentakis(guanidine)
CID 174792068
acetic acid;guanidine;lanthanum
CID 162180739
acetic acid;guanidine;1-phosphorosoethane
CID 174889925
acetic acid;dodecane;guanidine;phosphane
CID 175312281
acetic acid;carbamic acid;silane
CID 174514013
guanidine;oxalic acid
CID 18421375
acetic acid;methanediamine
CID 162329452
disodium;guanidine;diacetate
CID 172858856
acetic acid
CID 158444727
acetic acid;guanidine;toluene
CID 160673337
acetamide;acetic acid;ethanamine;propane
CID 160501368
acetic acid;2-(dimethylamino)propanoic acid;guanidine
CID 159632012

Frequently Asked Questions

What is the IUPAC name of acetic acid;octadecakis(guanidine)?
The IUPAC name of acetic acid;octadecakis(guanidine) (CID 175088654) is acetic acid;octadecakis(guanidine).
What is the SMILES notation for acetic acid;octadecakis(guanidine)?
The canonical SMILES for acetic acid;octadecakis(guanidine) is CC(=O)O.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.[H]N=C(N)N.
What is the InChIKey of acetic acid;octadecakis(guanidine)?
The InChIKey is IHOJHTWXGKJPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O2.18CH5N3/c1-2(3)4;18*2-1(3)4/h1H3,(H,3,4);18*(H5,2,3,4).
What are the key properties of acetic acid;octadecakis(guanidine)?
acetic acid;octadecakis(guanidine) has a molecular weight of 1123.35 g/mol, XLogP of -20.81, 0 rotatable bonds, 55 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;octadecakis(guanidine) is sourced from PubChem (CID 175088654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).