acetic acid;cyclohexane-1,2-diamine;hydrate

C14H32N2O9 — CID 70002173

IUPACacetic acid;cyclohexane-1,2-diamine;hydrate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NC1CCCCC1N.O
InChIInChI=1S/C6H14N2.4C2H4O2.H2O/c7-5-3-1-2-4-6(5)8;4*1-2(3)4;/h5-6H,1-4,7-8H2;4*1H3,(H,3,4);1H2
InChIKeyRBLJCYYOLLOBFK-UHFFFAOYSA-N
MW372.42 g/mol
LogP-0.25
Rot. Bonds

About acetic acid;cyclohexane-1,2-diamine;hydrate

acetic acid;cyclohexane-1,2-diamine;hydrate (PubChem CID 70002173) has the molecular formula C14H32N2O9 and a molecular weight of 372.42 g/mol. Its IUPAC name is acetic acid;cyclohexane-1,2-diamine;hydrate.

Molecular Properties

Compound Nameacetic acid;cyclohexane-1,2-diamine;hydrate
PubChem CID70002173
Molecular FormulaC14H32N2O9
Molecular Weight372.42 g/mol
Exact Mass372.21
IUPAC Nameacetic acid;cyclohexane-1,2-diamine;hydrate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NC1CCCCC1N.O
InChIInChI=1S/C6H14N2.4C2H4O2.H2O/c7-5-3-1-2-4-6(5)8;4*1-2(3)4;/h5-6H,1-4,7-8H2;4*1H3,(H,3,4);1H2
InChIKeyRBLJCYYOLLOBFK-UHFFFAOYSA-N
XLogP-0.25
TPSA232.74 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 5-0.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;cyclohexane-1,2-diamine;hydrate?
The IUPAC name of acetic acid;cyclohexane-1,2-diamine;hydrate (CID 70002173) is acetic acid;cyclohexane-1,2-diamine;hydrate.
What is the SMILES notation for acetic acid;cyclohexane-1,2-diamine;hydrate?
The canonical SMILES for acetic acid;cyclohexane-1,2-diamine;hydrate is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NC1CCCCC1N.O.
What is the InChIKey of acetic acid;cyclohexane-1,2-diamine;hydrate?
The InChIKey is RBLJCYYOLLOBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2.4C2H4O2.H2O/c7-5-3-1-2-4-6(5)8;4*1-2(3)4;/h5-6H,1-4,7-8H2;4*1H3,(H,3,4);1H2.
What are the key properties of acetic acid;cyclohexane-1,2-diamine;hydrate?
acetic acid;cyclohexane-1,2-diamine;hydrate has a molecular weight of 372.42 g/mol, XLogP of -0.25, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;cyclohexane-1,2-diamine;hydrate is sourced from PubChem (CID 70002173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).