butane;dihydrochloride

C12H32Cl2 — CID 175321374

IUPACbutane;dihydrochloride
SMILESCCCC.CCCC.CCCC.Cl.Cl
InChIInChI=1S/3C4H10.2ClH/c3*1-3-4-2;;/h3*3-4H2,1-2H3;2*1H
InChIKeySTZWBRKIXBUJDN-UHFFFAOYSA-N
MW247.29 g/mol
LogP6.26
Rot. Bonds3

About butane;dihydrochloride

butane;dihydrochloride (PubChem CID 175321374) has the molecular formula C12H32Cl2 and a molecular weight of 247.29 g/mol. Its IUPAC name is butane;dihydrochloride.

Molecular Properties

Compound Namebutane;dihydrochloride
PubChem CID175321374
Molecular FormulaC12H32Cl2
Molecular Weight247.29 g/mol
Exact Mass246.19
IUPAC Namebutane;dihydrochloride
SMILESCCCC.CCCC.CCCC.Cl.Cl
InChIInChI=1S/3C4H10.2ClH/c3*1-3-4-2;;/h3*3-4H2,1-2H3;2*1H
InChIKeySTZWBRKIXBUJDN-UHFFFAOYSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.29
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

butane;dihydrochloride
CID 19855579
butane;sulfane;hydrochloride
CID 173081400
butane;silane;dihydrochloride
CID 173171274
butane;manganese
CID 173124338
azane;butane
CID 18518846
butane;dihydroiodide
CID 173299742
butane;methane
CID 169432073
butane;octahydrofluoride
CID 173254735
butane;neodymium
CID 173047512
butane;sulfane
CID 162203569
butane;lanthanum
CID 174455562
butane;methane
CID 158764755

Frequently Asked Questions

What is the IUPAC name of butane;dihydrochloride?
The IUPAC name of butane;dihydrochloride (CID 175321374) is butane;dihydrochloride.
What is the SMILES notation for butane;dihydrochloride?
The canonical SMILES for butane;dihydrochloride is CCCC.CCCC.CCCC.Cl.Cl.
What is the InChIKey of butane;dihydrochloride?
The InChIKey is STZWBRKIXBUJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H10.2ClH/c3*1-3-4-2;;/h3*3-4H2,1-2H3;2*1H.
What are the key properties of butane;dihydrochloride?
butane;dihydrochloride has a molecular weight of 247.29 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;dihydrochloride is sourced from PubChem (CID 175321374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).