acetic acid;azane;butane-1,1-diamine;zinc

C12H34N4O8Zn2 — CID 175160403

IUPACacetic acid;azane;butane-1,1-diamine;zinc
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCCC(N)N.N.N.[Zn].[Zn]
InChIInChI=1S/C4H12N2.4C2H4O2.2H3N.2Zn/c1-2-3-4(5)6;4*1-2(3)4;;;;/h4H,2-3,5-6H2,1H3;4*1H3,(H,3,4);2*1H3;;
InChIKeyFXQQDGPGIZOQCQ-UHFFFAOYSA-N
MW493.20 g/mol
LogP0.71
Rot. Bonds2

About acetic acid;azane;butane-1,1-diamine;zinc

acetic acid;azane;butane-1,1-diamine;zinc (PubChem CID 175160403) has the molecular formula C12H34N4O8Zn2 and a molecular weight of 493.20 g/mol. Its IUPAC name is acetic acid;azane;butane-1,1-diamine;zinc.

Molecular Properties

Compound Nameacetic acid;azane;butane-1,1-diamine;zinc
PubChem CID175160403
Molecular FormulaC12H34N4O8Zn2
Molecular Weight493.20 g/mol
Exact Mass490.10
IUPAC Nameacetic acid;azane;butane-1,1-diamine;zinc
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCCC(N)N.N.N.[Zn].[Zn]
InChIInChI=1S/C4H12N2.4C2H4O2.2H3N.2Zn/c1-2-3-4(5)6;4*1-2(3)4;;;;/h4H,2-3,5-6H2,1H3;4*1H3,(H,3,4);2*1H3;;
InChIKeyFXQQDGPGIZOQCQ-UHFFFAOYSA-N
XLogP0.71
TPSA271.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.20
LogP ≤ 50.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze acetic acid;azane;butane-1,1-diamine;zinc 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

butane-1,1-diamine;platinum
CID 88509821
butane-1,1-diamine;copper
CID 158312531
acetic acid;azane;propan-1-amine
CID 22269600
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
(2R)-2-amino(311C)pentanoic acid
CID 55291456
acetic acid;heptatriacontan-19-amine
CID 173373447
acetic acid;azane;propane
CID 173127482
acetic acid;decan-3-amine
CID 87798591
(E)-4-aminohept-2-enoic acid
CID 116940801
acetic acid;henicosan-3-amine
CID 174717408
acetic acid;deuteriomethane;2-methylpentane
CID 158669064
acetyl fluoride;1-aminobutan-1-ol
CID 174904126

Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;butane-1,1-diamine;zinc?
The IUPAC name of acetic acid;azane;butane-1,1-diamine;zinc (CID 175160403) is acetic acid;azane;butane-1,1-diamine;zinc.
What is the SMILES notation for acetic acid;azane;butane-1,1-diamine;zinc?
The canonical SMILES for acetic acid;azane;butane-1,1-diamine;zinc is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCCC(N)N.N.N.[Zn].[Zn].
What is the InChIKey of acetic acid;azane;butane-1,1-diamine;zinc?
The InChIKey is FXQQDGPGIZOQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2.4C2H4O2.2H3N.2Zn/c1-2-3-4(5)6;4*1-2(3)4;;;;/h4H,2-3,5-6H2,1H3;4*1H3,(H,3,4);2*1H3;;.
What are the key properties of acetic acid;azane;butane-1,1-diamine;zinc?
acetic acid;azane;butane-1,1-diamine;zinc has a molecular weight of 493.20 g/mol, XLogP of 0.71, 2 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;butane-1,1-diamine;zinc is sourced from PubChem (CID 175160403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).