N'-[12-[[amino(1,3-benzodioxol-5-yl)methylidene]amino]dodecyl]-1,3-benzodioxole-5-carboximidamide;dihydrochloride

C28H40Cl2N4O4 — CID 52946412

IUPACN'-[12-[[amino(1,3-benzodioxol-5-yl)methylidene]amino]dodecyl]-1,3-benzodioxole-5-carboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\CCCCCCCCCCCC/N=C(\N)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H38N4O4.2ClH/c29-27(21-11-13-23-25(17-21)35-19-33-23)31-15-9-7-5-3-1-2-4-6-8-10-16-32-28(30)22-12-14-24-26(18-22)36-20-34-24;;/h11-14,17-18H,1-10,15-16,19-20H2,(H2,29,31)(H2,30,32);2*1H
InChIKeyHDCXCSATUUMNLH-UHFFFAOYSA-N
MW567.56 g/mol
LogP6.00
Rot. Bonds15

About N'-[12-[[amino(1,3-benzodioxol-5-yl)methylidene]amino]dodecyl]-1,3-benzodioxole-5-carboximidamide;dihydrochloride

N'-[12-[[amino(1,3-benzodioxol-5-yl)methylidene]amino]dodecyl]-1,3-benzodioxole-5-carboximidamide;dihydrochloride (PubChem CID 52946412) has the molecular formula C28H40Cl2N4O4 and a molecular weight of 567.56 g/mol. Its IUPAC name is N'-[12-[[amino(1,3-benzodioxol-5-yl)methylidene]amino]dodecyl]-1,3-benzodioxole-5-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[12-[[amino(1,3-benzodioxol-5-yl)methylidene]amino]dodecyl]-1,3-benzodioxole-5-carboximidamide;dihydrochloride
PubChem CID52946412
Molecular FormulaC28H40Cl2N4O4
Molecular Weight567.56 g/mol
Exact Mass566.24
IUPAC NameN'-[12-[[amino(1,3-benzodioxol-5-yl)methylidene]amino]dodecyl]-1,3-benzodioxole-5-carboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\CCCCCCCCCCCC/N=C(\N)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H38N4O4.2ClH/c29-27(21-11-13-23-25(17-21)35-19-33-23)31-15-9-7-5-3-1-2-4-6-8-10-16-32-28(30)22-12-14-24-26(18-22)36-20-34-24;;/h11-14,17-18H,1-10,15-16,19-20H2,(H2,29,31)(H2,30,32);2*1H
InChIKeyHDCXCSATUUMNLH-UHFFFAOYSA-N
XLogP6.00
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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(1,3-benzodioxol-5-yl)methylidene]amino]dodecyl]-1,3-benzodioxole-5-carboximidamide;dihydrochloride?
The IUPAC name of N'-[12-[[amino(1,3-benzodioxol-5-yl)methylidene]amino]dodecyl]-1,3-benzodioxole-5-carboximidamide;dihydrochloride (CID 52946412) is N'-[12-[[amino(1,3-benzodioxol-5-yl)methylidene]amino]dodecyl]-1,3-benzodioxole-5-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[12-[[amino(1,3-benzodioxol-5-yl)methylidene]amino]dodecyl]-1,3-benzodioxole-5-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[12-[[amino(1,3-benzodioxol-5-yl)methylidene]amino]dodecyl]-1,3-benzodioxole-5-carboximidamide;dihydrochloride is Cl.Cl.N/C(=N\CCCCCCCCCCCC/N=C(\N)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-[12-[[amino(1,3-benzodioxol-5-yl)methylidene]amino]dodecyl]-1,3-benzodioxole-5-carboximidamide;dihydrochloride?
The InChIKey is HDCXCSATUUMNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4.2ClH/c29-27(21-11-13-23-25(17-21)35-19-33-23)31-15-9-7-5-3-1-2-4-6-8-10-16-32-28(30)22-12-14-24-26(18-22)36-20-34-24;;/h11-14,17-18H,1-10,15-16,19-20H2,(H2,29,31)(H2,30,32);2*1H.
What are the key properties of N'-[12-[[amino(1,3-benzodioxol-5-yl)methylidene]amino]dodecyl]-1,3-benzodioxole-5-carboximidamide;dihydrochloride?
N'-[12-[[amino(1,3-benzodioxol-5-yl)methylidene]amino]dodecyl]-1,3-benzodioxole-5-carboximidamide;dihydrochloride has a molecular weight of 567.56 g/mol, XLogP of 6.00, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[12-[[amino(1,3-benzodioxol-5-yl)methylidene]amino]dodecyl]-1,3-benzodioxole-5-carboximidamide;dihydrochloride is sourced from PubChem (CID 52946412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).