N'-[12-[[amino(furan-2-yl)methylidene]amino]dodecyl]furan-2-carboximidamide;dihydrochloride

C22H36Cl2N4O2 — CID 52942666

IUPACN'-[12-[[amino(furan-2-yl)methylidene]amino]dodecyl]furan-2-carboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\CCCCCCCCCCCC/N=C(\N)c1ccco1)c1ccco1
InChIInChI=1S/C22H34N4O2.2ClH/c23-21(19-13-11-17-27-19)25-15-9-7-5-3-1-2-4-6-8-10-16-26-22(24)20-14-12-18-28-20;;/h11-14,17-18H,1-10,15-16H2,(H2,23,25)(H2,24,26);2*1H
InChIKeyWPKIBBBMSGLYNW-UHFFFAOYSA-N
MW459.46 g/mol
LogP5.73
Rot. Bonds15

About N'-[12-[[amino(furan-2-yl)methylidene]amino]dodecyl]furan-2-carboximidamide;dihydrochloride

N'-[12-[[amino(furan-2-yl)methylidene]amino]dodecyl]furan-2-carboximidamide;dihydrochloride (PubChem CID 52942666) has the molecular formula C22H36Cl2N4O2 and a molecular weight of 459.46 g/mol. Its IUPAC name is N'-[12-[[amino(furan-2-yl)methylidene]amino]dodecyl]furan-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[12-[[amino(furan-2-yl)methylidene]amino]dodecyl]furan-2-carboximidamide;dihydrochloride
PubChem CID52942666
Molecular FormulaC22H36Cl2N4O2
Molecular Weight459.46 g/mol
Exact Mass458.22
IUPAC NameN'-[12-[[amino(furan-2-yl)methylidene]amino]dodecyl]furan-2-carboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\CCCCCCCCCCCC/N=C(\N)c1ccco1)c1ccco1
InChIInChI=1S/C22H34N4O2.2ClH/c23-21(19-13-11-17-27-19)25-15-9-7-5-3-1-2-4-6-8-10-16-26-22(24)20-14-12-18-28-20;;/h11-14,17-18H,1-10,15-16H2,(H2,23,25)(H2,24,26);2*1H
InChIKeyWPKIBBBMSGLYNW-UHFFFAOYSA-N
XLogP5.73
TPSA103.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[12-[[amino(furan-2-yl)methylidene]amino]dodecyl]furan-2-carboximidamide;dihydrochloride?
The IUPAC name of N'-[12-[[amino(furan-2-yl)methylidene]amino]dodecyl]furan-2-carboximidamide;dihydrochloride (CID 52942666) is N'-[12-[[amino(furan-2-yl)methylidene]amino]dodecyl]furan-2-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[12-[[amino(furan-2-yl)methylidene]amino]dodecyl]furan-2-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[12-[[amino(furan-2-yl)methylidene]amino]dodecyl]furan-2-carboximidamide;dihydrochloride is Cl.Cl.N/C(=N\CCCCCCCCCCCC/N=C(\N)c1ccco1)c1ccco1.
What is the InChIKey of N'-[12-[[amino(furan-2-yl)methylidene]amino]dodecyl]furan-2-carboximidamide;dihydrochloride?
The InChIKey is WPKIBBBMSGLYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2.2ClH/c23-21(19-13-11-17-27-19)25-15-9-7-5-3-1-2-4-6-8-10-16-26-22(24)20-14-12-18-28-20;;/h11-14,17-18H,1-10,15-16H2,(H2,23,25)(H2,24,26);2*1H.
What are the key properties of N'-[12-[[amino(furan-2-yl)methylidene]amino]dodecyl]furan-2-carboximidamide;dihydrochloride?
N'-[12-[[amino(furan-2-yl)methylidene]amino]dodecyl]furan-2-carboximidamide;dihydrochloride has a molecular weight of 459.46 g/mol, XLogP of 5.73, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[12-[[amino(furan-2-yl)methylidene]amino]dodecyl]furan-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 52942666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).