N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;dihydrochloride

C12H22Cl2N2 — CID 3035046

IUPACN,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;dihydrochloride
SMILESC=C=CCNCCCCNCC=C=C.Cl.Cl
InChIInChI=1S/C12H20N2.2ClH/c1-3-5-9-13-11-7-8-12-14-10-6-4-2;;/h5-6,13-14H,1-2,7-12H2;2*1H
InChIKeyITVRWVVFVHINOH-UHFFFAOYSA-N
MW265.23 g/mol
LogP2.47
Rot. Bonds9

About N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;dihydrochloride

N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;dihydrochloride (PubChem CID 3035046) has the molecular formula C12H22Cl2N2 and a molecular weight of 265.23 g/mol. Its IUPAC name is N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;dihydrochloride.

Molecular Properties

Compound NameN,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;dihydrochloride
PubChem CID3035046
Molecular FormulaC12H22Cl2N2
Molecular Weight265.23 g/mol
Exact Mass264.12
IUPAC NameN,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;dihydrochloride
SMILESC=C=CCNCCCCNCC=C=C.Cl.Cl
InChIInChI=1S/C12H20N2.2ClH/c1-3-5-9-13-11-7-8-12-14-10-6-4-2;;/h5-6,13-14H,1-2,7-12H2;2*1H
InChIKeyITVRWVVFVHINOH-UHFFFAOYSA-N
XLogP2.47
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;dihydrochloride?
The IUPAC name of N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;dihydrochloride (CID 3035046) is N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;dihydrochloride.
What is the SMILES notation for N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;dihydrochloride?
The canonical SMILES for N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;dihydrochloride is C=C=CCNCCCCNCC=C=C.Cl.Cl.
What is the InChIKey of N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;dihydrochloride?
The InChIKey is ITVRWVVFVHINOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2.2ClH/c1-3-5-9-13-11-7-8-12-14-10-6-4-2;;/h5-6,13-14H,1-2,7-12H2;2*1H.
What are the key properties of N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;dihydrochloride?
N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;dihydrochloride has a molecular weight of 265.23 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;dihydrochloride is sourced from PubChem (CID 3035046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).