acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)

C50H113N3O6 — CID 173077422

IUPACacetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCC.NCCNCCN
InChIInChI=1S/4C10H22.C4H13N3.3C2H4O2/c4*1-3-5-7-9-10-8-6-4-2;5-1-3-7-4-2-6;3*1-2(3)4/h4*3-10H2,1-2H3;7H,1-6H2;3*1H3,(H,3,4)
InChIKeyOBHIJNBUVGELCN-UHFFFAOYSA-N
MW852.47 g/mol
LogP15.35
Rot. Bonds32

About acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)

acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane) (PubChem CID 173077422) has the molecular formula C50H113N3O6 and a molecular weight of 852.47 g/mol. Its IUPAC name is acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane).

Molecular Properties

Compound Nameacetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)
PubChem CID173077422
Molecular FormulaC50H113N3O6
Molecular Weight852.47 g/mol
Exact Mass851.86
IUPAC Nameacetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCC.NCCNCCN
InChIInChI=1S/4C10H22.C4H13N3.3C2H4O2/c4*1-3-5-7-9-10-8-6-4-2;5-1-3-7-4-2-6;3*1-2(3)4/h4*3-10H2,1-2H3;7H,1-6H2;3*1H3,(H,3,4)
InChIKeyOBHIJNBUVGELCN-UHFFFAOYSA-N
XLogP15.35
TPSA175.97 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.47
LogP ≤ 515.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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;hexacosan-1-amine
CID 172814522
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate
CID 173303961
acetic acid;hexan-1-amine
CID 174564294
acetic acid;N'-[2-[2-(ethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 22253788
acetic acid;N-(2-aminoethyl)octanamide
CID 161257212
N'-docosylethane-1,2-diamine
CID 18783196
N'-henicosylethane-1,2-diamine
CID 22930907
N'-(2-aminoethyl)ethane-1,2-diamine;pentanoic acid
CID 160545758
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180

Frequently Asked Questions

What is the IUPAC name of acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)?
The IUPAC name of acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane) (CID 173077422) is acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane).
What is the SMILES notation for acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)?
The canonical SMILES for acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane) is CC(=O)O.CC(=O)O.CC(=O)O.CCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCC.NCCNCCN.
What is the InChIKey of acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)?
The InChIKey is OBHIJNBUVGELCN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H22.C4H13N3.3C2H4O2/c4*1-3-5-7-9-10-8-6-4-2;5-1-3-7-4-2-6;3*1-2(3)4/h4*3-10H2,1-2H3;7H,1-6H2;3*1H3,(H,3,4).
What are the key properties of acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)?
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane) has a molecular weight of 852.47 g/mol, XLogP of 15.35, 32 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane) is sourced from PubChem (CID 173077422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).