N'-[12-[[amino-(3-methoxyphenyl)methylidene]amino]dodecyl]-3-methoxybenzenecarboximidamide;dihydrochloride

C28H44Cl2N4O2 — CID 52943710

IUPACN'-[12-[[amino-(3-methoxyphenyl)methylidene]amino]dodecyl]-3-methoxybenzenecarboximidamide;dihydrochloride
SMILESCOc1cccc(/C(N)=N/CCCCCCCCCCCC/N=C(\N)c2cccc(OC)c2)c1.Cl.Cl
InChIInChI=1S/C28H42N4O2.2ClH/c1-33-25-17-13-15-23(21-25)27(29)31-19-11-9-7-5-3-4-6-8-10-12-20-32-28(30)24-16-14-18-26(22-24)34-2;;/h13-18,21-22H,3-12,19-20H2,1-2H3,(H2,29,31)(H2,30,32);2*1H
InChIKeyGQEFWTVJTMYPRX-UHFFFAOYSA-N
MW539.59 g/mol
LogP6.56
Rot. Bonds17

About N'-[12-[[amino-(3-methoxyphenyl)methylidene]amino]dodecyl]-3-methoxybenzenecarboximidamide;dihydrochloride

N'-[12-[[amino-(3-methoxyphenyl)methylidene]amino]dodecyl]-3-methoxybenzenecarboximidamide;dihydrochloride (PubChem CID 52943710) has the molecular formula C28H44Cl2N4O2 and a molecular weight of 539.59 g/mol. Its IUPAC name is N'-[12-[[amino-(3-methoxyphenyl)methylidene]amino]dodecyl]-3-methoxybenzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[12-[[amino-(3-methoxyphenyl)methylidene]amino]dodecyl]-3-methoxybenzenecarboximidamide;dihydrochloride
PubChem CID52943710
Molecular FormulaC28H44Cl2N4O2
Molecular Weight539.59 g/mol
Exact Mass538.28
IUPAC NameN'-[12-[[amino-(3-methoxyphenyl)methylidene]amino]dodecyl]-3-methoxybenzenecarboximidamide;dihydrochloride
SMILESCOc1cccc(/C(N)=N/CCCCCCCCCCCC/N=C(\N)c2cccc(OC)c2)c1.Cl.Cl
InChIInChI=1S/C28H42N4O2.2ClH/c1-33-25-17-13-15-23(21-25)27(29)31-19-11-9-7-5-3-4-6-8-10-12-20-32-28(30)24-16-14-18-26(22-24)34-2;;/h13-18,21-22H,3-12,19-20H2,1-2H3,(H2,29,31)(H2,30,32);2*1H
InChIKeyGQEFWTVJTMYPRX-UHFFFAOYSA-N
XLogP6.56
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 56.56
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-(3-methoxyphenyl)methylidene]amino]dodecyl]-3-methoxybenzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-[12-[[amino-(3-methoxyphenyl)methylidene]amino]dodecyl]-3-methoxybenzenecarboximidamide;dihydrochloride (CID 52943710) is N'-[12-[[amino-(3-methoxyphenyl)methylidene]amino]dodecyl]-3-methoxybenzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-[12-[[amino-(3-methoxyphenyl)methylidene]amino]dodecyl]-3-methoxybenzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-[12-[[amino-(3-methoxyphenyl)methylidene]amino]dodecyl]-3-methoxybenzenecarboximidamide;dihydrochloride is COc1cccc(/C(N)=N/CCCCCCCCCCCC/N=C(\N)c2cccc(OC)c2)c1.Cl.Cl.
What is the InChIKey of N'-[12-[[amino-(3-methoxyphenyl)methylidene]amino]dodecyl]-3-methoxybenzenecarboximidamide;dihydrochloride?
The InChIKey is GQEFWTVJTMYPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O2.2ClH/c1-33-25-17-13-15-23(21-25)27(29)31-19-11-9-7-5-3-4-6-8-10-12-20-32-28(30)24-16-14-18-26(22-24)34-2;;/h13-18,21-22H,3-12,19-20H2,1-2H3,(H2,29,31)(H2,30,32);2*1H.
What are the key properties of N'-[12-[[amino-(3-methoxyphenyl)methylidene]amino]dodecyl]-3-methoxybenzenecarboximidamide;dihydrochloride?
N'-[12-[[amino-(3-methoxyphenyl)methylidene]amino]dodecyl]-3-methoxybenzenecarboximidamide;dihydrochloride has a molecular weight of 539.59 g/mol, XLogP of 6.56, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[12-[[amino-(3-methoxyphenyl)methylidene]amino]dodecyl]-3-methoxybenzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 52943710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).