3,7-diaminoheptan-2-one;dihydrochloride

C7H18Cl2N2O — CID 12769839

IUPAC3,7-diaminoheptan-2-one;dihydrochloride
SMILESCC(=O)C(N)CCCCN.Cl.Cl
InChIInChI=1S/C7H16N2O.2ClH/c1-6(10)7(9)4-2-3-5-8;;/h7H,2-5,8-9H2,1H3;2*1H
InChIKeyYQFOVQZWQMRWRW-UHFFFAOYSA-N
MW217.14 g/mol
LogP0.88
Rot. Bonds5

About 3,7-diaminoheptan-2-one;dihydrochloride

3,7-diaminoheptan-2-one;dihydrochloride (PubChem CID 12769839) has the molecular formula C7H18Cl2N2O and a molecular weight of 217.14 g/mol. Its IUPAC name is 3,7-diaminoheptan-2-one;dihydrochloride.

Molecular Properties

Compound Name3,7-diaminoheptan-2-one;dihydrochloride
PubChem CID12769839
Molecular FormulaC7H18Cl2N2O
Molecular Weight217.14 g/mol
Exact Mass216.08
IUPAC Name3,7-diaminoheptan-2-one;dihydrochloride
SMILESCC(=O)C(N)CCCCN.Cl.Cl
InChIInChI=1S/C7H16N2O.2ClH/c1-6(10)7(9)4-2-3-5-8;;/h7H,2-5,8-9H2,1H3;2*1H
InChIKeyYQFOVQZWQMRWRW-UHFFFAOYSA-N
XLogP0.88
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.14
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,7-diaminoheptan-2-one;dihydrochloride?
The IUPAC name of 3,7-diaminoheptan-2-one;dihydrochloride (CID 12769839) is 3,7-diaminoheptan-2-one;dihydrochloride.
What is the SMILES notation for 3,7-diaminoheptan-2-one;dihydrochloride?
The canonical SMILES for 3,7-diaminoheptan-2-one;dihydrochloride is CC(=O)C(N)CCCCN.Cl.Cl.
What is the InChIKey of 3,7-diaminoheptan-2-one;dihydrochloride?
The InChIKey is YQFOVQZWQMRWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O.2ClH/c1-6(10)7(9)4-2-3-5-8;;/h7H,2-5,8-9H2,1H3;2*1H.
What are the key properties of 3,7-diaminoheptan-2-one;dihydrochloride?
3,7-diaminoheptan-2-one;dihydrochloride has a molecular weight of 217.14 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diaminoheptan-2-one;dihydrochloride is sourced from PubChem (CID 12769839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).