ethane-1,1,2-triamine;hexanedioic acid

C8H19N3O4 — CID 19698869

IUPACethane-1,1,2-triamine;hexanedioic acid
SMILESNCC(N)N.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.C2H9N3/c7-5(8)3-1-2-4-6(9)10;3-1-2(4)5/h1-4H2,(H,7,8)(H,9,10);2H,1,3-5H2
InChIKeyQFGGDRFDJLVEHL-UHFFFAOYSA-N
MW221.26 g/mol
LogP-1.10
Rot. Bonds6

About ethane-1,1,2-triamine;hexanedioic acid

ethane-1,1,2-triamine;hexanedioic acid (PubChem CID 19698869) has the molecular formula C8H19N3O4 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethane-1,1,2-triamine;hexanedioic acid.

Molecular Properties

Compound Nameethane-1,1,2-triamine;hexanedioic acid
PubChem CID19698869
Molecular FormulaC8H19N3O4
Molecular Weight221.26 g/mol
Exact Mass221.14
IUPAC Nameethane-1,1,2-triamine;hexanedioic acid
SMILESNCC(N)N.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.C2H9N3/c7-5(8)3-1-2-4-6(9)10;3-1-2(4)5/h1-4H2,(H,7,8)(H,9,10);2H,1,3-5H2
InChIKeyQFGGDRFDJLVEHL-UHFFFAOYSA-N
XLogP-1.10
TPSA152.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 5-1.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane-1,1,2-triamine;hexanedioic acid 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

bis(ethane-1,2-diamine);hexanedioic acid
CID 88762987
ethanamine;hexanedioic acid
CID 173189130
6,12-diaminoheptadecanedioic acid
CID 23455605
tridecanedioic acid;undecanedioic acid
CID 158333715
triacontanedioic acid
CID 5322010
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
azane;hexanedioic acid
CID 14323449
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965

Frequently Asked Questions

What is the IUPAC name of ethane-1,1,2-triamine;hexanedioic acid?
The IUPAC name of ethane-1,1,2-triamine;hexanedioic acid (CID 19698869) is ethane-1,1,2-triamine;hexanedioic acid.
What is the SMILES notation for ethane-1,1,2-triamine;hexanedioic acid?
The canonical SMILES for ethane-1,1,2-triamine;hexanedioic acid is NCC(N)N.O=C(O)CCCCC(=O)O.
What is the InChIKey of ethane-1,1,2-triamine;hexanedioic acid?
The InChIKey is QFGGDRFDJLVEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C2H9N3/c7-5(8)3-1-2-4-6(9)10;3-1-2(4)5/h1-4H2,(H,7,8)(H,9,10);2H,1,3-5H2.
What are the key properties of ethane-1,1,2-triamine;hexanedioic acid?
ethane-1,1,2-triamine;hexanedioic acid has a molecular weight of 221.26 g/mol, XLogP of -1.10, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1,2-triamine;hexanedioic acid is sourced from PubChem (CID 19698869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).