N'-[12-[[amino-(4-methylphenyl)methylidene]amino]dodecyl]-4-methylbenzenecarboximidamide;dihydrochloride

C28H44Cl2N4 — CID 52944975

IUPACN'-[12-[[amino-(4-methylphenyl)methylidene]amino]dodecyl]-4-methylbenzenecarboximidamide;dihydrochloride
SMILESCc1ccc(/C(N)=N/CCCCCCCCCCCC/N=C(\N)c2ccc(C)cc2)cc1.Cl.Cl
InChIInChI=1S/C28H42N4.2ClH/c1-23-13-17-25(18-14-23)27(29)31-21-11-9-7-5-3-4-6-8-10-12-22-32-28(30)26-19-15-24(2)16-20-26;;/h13-20H,3-12,21-22H2,1-2H3,(H2,29,31)(H2,30,32);2*1H
InChIKeyKDYQEXWCQJLTQR-UHFFFAOYSA-N
MW507.59 g/mol
LogP7.16
Rot. Bonds15

About N'-[12-[[amino-(4-methylphenyl)methylidene]amino]dodecyl]-4-methylbenzenecarboximidamide;dihydrochloride

N'-[12-[[amino-(4-methylphenyl)methylidene]amino]dodecyl]-4-methylbenzenecarboximidamide;dihydrochloride (PubChem CID 52944975) has the molecular formula C28H44Cl2N4 and a molecular weight of 507.59 g/mol. Its IUPAC name is N'-[12-[[amino-(4-methylphenyl)methylidene]amino]dodecyl]-4-methylbenzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[12-[[amino-(4-methylphenyl)methylidene]amino]dodecyl]-4-methylbenzenecarboximidamide;dihydrochloride
PubChem CID52944975
Molecular FormulaC28H44Cl2N4
Molecular Weight507.59 g/mol
Exact Mass506.29
IUPAC NameN'-[12-[[amino-(4-methylphenyl)methylidene]amino]dodecyl]-4-methylbenzenecarboximidamide;dihydrochloride
SMILESCc1ccc(/C(N)=N/CCCCCCCCCCCC/N=C(\N)c2ccc(C)cc2)cc1.Cl.Cl
InChIInChI=1S/C28H42N4.2ClH/c1-23-13-17-25(18-14-23)27(29)31-21-11-9-7-5-3-4-6-8-10-12-22-32-28(30)26-19-15-24(2)16-20-26;;/h13-20H,3-12,21-22H2,1-2H3,(H2,29,31)(H2,30,32);2*1H
InChIKeyKDYQEXWCQJLTQR-UHFFFAOYSA-N
XLogP7.16
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

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CID 5351747
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CID 9878031
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4,4'-(Ethene-1,2-diyl)di(benzene-1-carboximidamide)
CID 8811
Benzamidine, N-benzyl-, hydrochloride
CID 200368
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CID 10753259
N'-benzyl-3-phenylpropanimidamide
CID 44374420
N-(3,5-Dimethyl-benzyl)-4-trifluoromethyl-benzamidine
CID 44374616
N-benzyl-4-(trifluoromethyl)benzene-1-carboximidamide
CID 44374892
N'-[6-[[1-amino-2-(3-methylphenyl)ethylidene]amino]hexyl]-2-(3-methylphenyl)ethanimidamide;hydrochloride
CID 44532123
1-N',14-N'-dibenzyltetradecanediimidamide;dihydrochloride
CID 45484684

Frequently Asked Questions

What is the IUPAC name of N'-[12-[[amino-(4-methylphenyl)methylidene]amino]dodecyl]-4-methylbenzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-[12-[[amino-(4-methylphenyl)methylidene]amino]dodecyl]-4-methylbenzenecarboximidamide;dihydrochloride (CID 52944975) is N'-[12-[[amino-(4-methylphenyl)methylidene]amino]dodecyl]-4-methylbenzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-[12-[[amino-(4-methylphenyl)methylidene]amino]dodecyl]-4-methylbenzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-[12-[[amino-(4-methylphenyl)methylidene]amino]dodecyl]-4-methylbenzenecarboximidamide;dihydrochloride is Cc1ccc(/C(N)=N/CCCCCCCCCCCC/N=C(\N)c2ccc(C)cc2)cc1.Cl.Cl.
What is the InChIKey of N'-[12-[[amino-(4-methylphenyl)methylidene]amino]dodecyl]-4-methylbenzenecarboximidamide;dihydrochloride?
The InChIKey is KDYQEXWCQJLTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4.2ClH/c1-23-13-17-25(18-14-23)27(29)31-21-11-9-7-5-3-4-6-8-10-12-22-32-28(30)26-19-15-24(2)16-20-26;;/h13-20H,3-12,21-22H2,1-2H3,(H2,29,31)(H2,30,32);2*1H.
What are the key properties of N'-[12-[[amino-(4-methylphenyl)methylidene]amino]dodecyl]-4-methylbenzenecarboximidamide;dihydrochloride?
N'-[12-[[amino-(4-methylphenyl)methylidene]amino]dodecyl]-4-methylbenzenecarboximidamide;dihydrochloride has a molecular weight of 507.59 g/mol, XLogP of 7.16, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[12-[[amino-(4-methylphenyl)methylidene]amino]dodecyl]-4-methylbenzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 52944975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).