N'-[12-[[amino-(3,4-dimethoxyphenyl)methylidene]amino]dodecyl]-3,4-dimethoxybenzenecarboximidamide;dihydrochloride

C30H48Cl2N4O4 — CID 52941267

IUPACN'-[12-[[amino-(3,4-dimethoxyphenyl)methylidene]amino]dodecyl]-3,4-dimethoxybenzenecarboximidamide;dihydrochloride
SMILESCOc1ccc(/C(N)=N/CCCCCCCCCCCC/N=C(\N)c2ccc(OC)c(OC)c2)cc1OC.Cl.Cl
InChIInChI=1S/C30H46N4O4.2ClH/c1-35-25-17-15-23(21-27(25)37-3)29(31)33-19-13-11-9-7-5-6-8-10-12-14-20-34-30(32)24-16-18-26(36-2)28(22-24)38-4;;/h15-18,21-22H,5-14,19-20H2,1-4H3,(H2,31,33)(H2,32,34);2*1H
InChIKeyLCSIZSIOQRFPEN-UHFFFAOYSA-N
MW599.64 g/mol
LogP6.58
Rot. Bonds19

About N'-[12-[[amino-(3,4-dimethoxyphenyl)methylidene]amino]dodecyl]-3,4-dimethoxybenzenecarboximidamide;dihydrochloride

N'-[12-[[amino-(3,4-dimethoxyphenyl)methylidene]amino]dodecyl]-3,4-dimethoxybenzenecarboximidamide;dihydrochloride (PubChem CID 52941267) has the molecular formula C30H48Cl2N4O4 and a molecular weight of 599.64 g/mol. Its IUPAC name is N'-[12-[[amino-(3,4-dimethoxyphenyl)methylidene]amino]dodecyl]-3,4-dimethoxybenzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[12-[[amino-(3,4-dimethoxyphenyl)methylidene]amino]dodecyl]-3,4-dimethoxybenzenecarboximidamide;dihydrochloride
PubChem CID52941267
Molecular FormulaC30H48Cl2N4O4
Molecular Weight599.64 g/mol
Exact Mass598.31
IUPAC NameN'-[12-[[amino-(3,4-dimethoxyphenyl)methylidene]amino]dodecyl]-3,4-dimethoxybenzenecarboximidamide;dihydrochloride
SMILESCOc1ccc(/C(N)=N/CCCCCCCCCCCC/N=C(\N)c2ccc(OC)c(OC)c2)cc1OC.Cl.Cl
InChIInChI=1S/C30H46N4O4.2ClH/c1-35-25-17-15-23(21-27(25)37-3)29(31)33-19-13-11-9-7-5-6-8-10-12-14-20-34-30(32)24-16-18-26(36-2)28(22-24)38-4;;/h15-18,21-22H,5-14,19-20H2,1-4H3,(H2,31,33)(H2,32,34);2*1H
InChIKeyLCSIZSIOQRFPEN-UHFFFAOYSA-N
XLogP6.58
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 56.58
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-(3,4-dimethoxyphenyl)methylidene]amino]dodecyl]-3,4-dimethoxybenzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-[12-[[amino-(3,4-dimethoxyphenyl)methylidene]amino]dodecyl]-3,4-dimethoxybenzenecarboximidamide;dihydrochloride (CID 52941267) is N'-[12-[[amino-(3,4-dimethoxyphenyl)methylidene]amino]dodecyl]-3,4-dimethoxybenzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-[12-[[amino-(3,4-dimethoxyphenyl)methylidene]amino]dodecyl]-3,4-dimethoxybenzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-[12-[[amino-(3,4-dimethoxyphenyl)methylidene]amino]dodecyl]-3,4-dimethoxybenzenecarboximidamide;dihydrochloride is COc1ccc(/C(N)=N/CCCCCCCCCCCC/N=C(\N)c2ccc(OC)c(OC)c2)cc1OC.Cl.Cl.
What is the InChIKey of N'-[12-[[amino-(3,4-dimethoxyphenyl)methylidene]amino]dodecyl]-3,4-dimethoxybenzenecarboximidamide;dihydrochloride?
The InChIKey is LCSIZSIOQRFPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O4.2ClH/c1-35-25-17-15-23(21-27(25)37-3)29(31)33-19-13-11-9-7-5-6-8-10-12-14-20-34-30(32)24-16-18-26(36-2)28(22-24)38-4;;/h15-18,21-22H,5-14,19-20H2,1-4H3,(H2,31,33)(H2,32,34);2*1H.
What are the key properties of N'-[12-[[amino-(3,4-dimethoxyphenyl)methylidene]amino]dodecyl]-3,4-dimethoxybenzenecarboximidamide;dihydrochloride?
N'-[12-[[amino-(3,4-dimethoxyphenyl)methylidene]amino]dodecyl]-3,4-dimethoxybenzenecarboximidamide;dihydrochloride has a molecular weight of 599.64 g/mol, XLogP of 6.58, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[12-[[amino-(3,4-dimethoxyphenyl)methylidene]amino]dodecyl]-3,4-dimethoxybenzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 52941267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).