2,6-diamino-2-methylhex-3-enoic acid;dihydrochloride

C7H16Cl2N2O2 — CID 85044432

IUPAC2,6-diamino-2-methylhex-3-enoic acid;dihydrochloride
SMILESCC(N)(C=CCCN)C(=O)O.Cl.Cl
InChIInChI=1S/C7H14N2O2.2ClH/c1-7(9,6(10)11)4-2-3-5-8;;/h2,4H,3,5,8-9H2,1H3,(H,10,11);2*1H
InChIKeyGVOHSFUCSZWPFD-UHFFFAOYSA-N
MW231.12 g/mol
LogP0.54
Rot. Bonds4

About 2,6-diamino-2-methylhex-3-enoic acid;dihydrochloride

2,6-diamino-2-methylhex-3-enoic acid;dihydrochloride (PubChem CID 85044432) has the molecular formula C7H16Cl2N2O2 and a molecular weight of 231.12 g/mol. Its IUPAC name is 2,6-diamino-2-methylhex-3-enoic acid;dihydrochloride.

Molecular Properties

Compound Name2,6-diamino-2-methylhex-3-enoic acid;dihydrochloride
PubChem CID85044432
Molecular FormulaC7H16Cl2N2O2
Molecular Weight231.12 g/mol
Exact Mass230.06
IUPAC Name2,6-diamino-2-methylhex-3-enoic acid;dihydrochloride
SMILESCC(N)(C=CCCN)C(=O)O.Cl.Cl
InChIInChI=1S/C7H14N2O2.2ClH/c1-7(9,6(10)11)4-2-3-5-8;;/h2,4H,3,5,8-9H2,1H3,(H,10,11);2*1H
InChIKeyGVOHSFUCSZWPFD-UHFFFAOYSA-N
XLogP0.54
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-2-methylhex-3-enoic acid;dihydrochloride?
The IUPAC name of 2,6-diamino-2-methylhex-3-enoic acid;dihydrochloride (CID 85044432) is 2,6-diamino-2-methylhex-3-enoic acid;dihydrochloride.
What is the SMILES notation for 2,6-diamino-2-methylhex-3-enoic acid;dihydrochloride?
The canonical SMILES for 2,6-diamino-2-methylhex-3-enoic acid;dihydrochloride is CC(N)(C=CCCN)C(=O)O.Cl.Cl.
What is the InChIKey of 2,6-diamino-2-methylhex-3-enoic acid;dihydrochloride?
The InChIKey is GVOHSFUCSZWPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2.2ClH/c1-7(9,6(10)11)4-2-3-5-8;;/h2,4H,3,5,8-9H2,1H3,(H,10,11);2*1H.
What are the key properties of 2,6-diamino-2-methylhex-3-enoic acid;dihydrochloride?
2,6-diamino-2-methylhex-3-enoic acid;dihydrochloride has a molecular weight of 231.12 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-2-methylhex-3-enoic acid;dihydrochloride is sourced from PubChem (CID 85044432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).