acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate

C14H52N8O12 — CID 173303961

IUPACacetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.N.N.N.N.N.NCCNCCN.O.O
InChIInChI=1S/C4H13N3.5C2H4O2.5H3N.2H2O/c5-1-3-7-4-2-6;5*1-2(3)4;;;;;;;/h7H,1-6H2;5*1H3,(H,3,4);5*1H3;2*1H2
InChIKeySOWXUYUDWBOQSY-UHFFFAOYSA-N
MW524.61 g/mol
LogP-1.89
Rot. Bonds4

About acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate

acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate (PubChem CID 173303961) has the molecular formula C14H52N8O12 and a molecular weight of 524.61 g/mol. Its IUPAC name is acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate.

Molecular Properties

Compound Nameacetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate
PubChem CID173303961
Molecular FormulaC14H52N8O12
Molecular Weight524.61 g/mol
Exact Mass524.37
IUPAC Nameacetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.N.N.N.N.N.NCCNCCN.O.O
InChIInChI=1S/C4H13N3.5C2H4O2.5H3N.2H2O/c5-1-3-7-4-2-6;5*1-2(3)4;;;;;;;/h7H,1-6H2;5*1H3,(H,3,4);5*1H3;2*1H2
InChIKeySOWXUYUDWBOQSY-UHFFFAOYSA-N
XLogP-1.89
TPSA488.57 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 5-1.89
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 159794226
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 30081
acetic acid;2-(2-aminoethylamino)ethanol
CID 87485806
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate
CID 158309087
CID 173081890
CID 173081890
acetic acid;N'-[2-[2-(ethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 22253788
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate
CID 172701648
acetic acid;N-[2-(2-aminoethylamino)ethyl]hydroxylamine
CID 158884370
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)
CID 173077422
acetamide;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 140516466
acetic acid;N'-(3-aminopropyl)butane-1,4-diamine
CID 173249566
N'-(2-aminoethyl)ethane-1,2-diamine;cobalt(2+);acetate
CID 23344028

Frequently Asked Questions

What is the IUPAC name of acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate?
The IUPAC name of acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate (CID 173303961) is acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate.
What is the SMILES notation for acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate?
The canonical SMILES for acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.N.N.N.N.N.NCCNCCN.O.O.
What is the InChIKey of acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate?
The InChIKey is SOWXUYUDWBOQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13N3.5C2H4O2.5H3N.2H2O/c5-1-3-7-4-2-6;5*1-2(3)4;;;;;;;/h7H,1-6H2;5*1H3,(H,3,4);5*1H3;2*1H2.
What are the key properties of acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate?
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate has a molecular weight of 524.61 g/mol, XLogP of -1.89, 4 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate is sourced from PubChem (CID 173303961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).