acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine

C18H42N4O12 — CID 30081

IUPACacetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NCCNCCNCCN
InChIInChI=1S/C6H18N4.6C2H4O2/c7-1-3-9-5-6-10-4-2-8;6*1-2(3)4/h9-10H,1-8H2;6*1H3,(H,3,4)
InChIKeyRUSUZAGBORAKPY-UHFFFAOYSA-N
MW506.55 g/mol
LogP-1.37
Rot. Bonds7

About acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine

acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine (PubChem CID 30081) has the molecular formula C18H42N4O12 and a molecular weight of 506.55 g/mol. Its IUPAC name is acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound Nameacetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
PubChem CID30081
Molecular FormulaC18H42N4O12
Molecular Weight506.55 g/mol
Exact Mass506.28
IUPAC Nameacetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NCCNCCNCCN
InChIInChI=1S/C6H18N4.6C2H4O2/c7-1-3-9-5-6-10-4-2-8;6*1-2(3)4/h9-10H,1-8H2;6*1H3,(H,3,4)
InChIKeyRUSUZAGBORAKPY-UHFFFAOYSA-N
XLogP-1.37
TPSA299.90 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 5-1.37
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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-aminoethyl)ethane-1,2-diamine;azane;dihydrate
CID 173303961
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate
CID 172701648
acetic acid;N'-[2-[2-(ethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 22253788
acetic acid;N-[2-(2-aminoethylamino)ethyl]hydroxylamine
CID 158884370
acetamide;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 140516466
acetic acid;2-(2-aminoethylamino)ethanol
CID 87485806
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate
CID 158309087
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;carbamic acid
CID 158173045
CID 173081890
CID 173081890
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)
CID 173077422
acetic acid;N'-(3-aminopropyl)butane-1,4-diamine
CID 173249566

Frequently Asked Questions

What is the IUPAC name of acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine?
The IUPAC name of acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine (CID 30081) is acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine.
What is the SMILES notation for acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine?
The canonical SMILES for acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NCCNCCNCCN.
What is the InChIKey of acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine?
The InChIKey is RUSUZAGBORAKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H18N4.6C2H4O2/c7-1-3-9-5-6-10-4-2-8;6*1-2(3)4/h9-10H,1-8H2;6*1H3,(H,3,4).
What are the key properties of acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine?
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine has a molecular weight of 506.55 g/mol, XLogP of -1.37, 7 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 30081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).