[(5E)-5-[(3-methoxyanilino)methylidene]-1,2,3,6,7,8-hexahydroxanthen-4-yl]methylidene-(3-methoxyphenyl)azanium perchlorate

C29H31ClN2O7 — CID 134911136

IUPAC[(5E)-5-[(3-methoxyanilino)methylidene]-1,2,3,6,7,8-hexahydroxanthen-4-yl]methylidene-(3-methoxyphenyl)azanium perchlorate
SMILESCOc1cccc(N/C=C2\CCCC3=C2OC2=C(/C=[NH+]/c4cccc(OC)c4)CCCC2=C3)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H30N2O3.ClHO4/c1-32-26-13-5-11-24(16-26)30-18-22-9-3-7-20-15-21-8-4-10-23(29(21)34-28(20)22)19-31-25-12-6-14-27(17-25)33-2;2-1(3,4)5/h5-6,11-19,30H,3-4,7-10H2,1-2H3;(H,2,3,4,5)/b22-18+,31-19+;
InChIKeyNCBXRWIFSIADFG-YVYRYTLMSA-N
MW555.03 g/mol
LogP0.56
Rot. Bonds6

About [(5E)-5-[(3-methoxyanilino)methylidene]-1,2,3,6,7,8-hexahydroxanthen-4-yl]methylidene-(3-methoxyphenyl)azanium perchlorate

[(5E)-5-[(3-methoxyanilino)methylidene]-1,2,3,6,7,8-hexahydroxanthen-4-yl]methylidene-(3-methoxyphenyl)azanium perchlorate (PubChem CID 134911136) has the molecular formula C29H31ClN2O7 and a molecular weight of 555.03 g/mol. Its IUPAC name is [(5E)-5-[(3-methoxyanilino)methylidene]-1,2,3,6,7,8-hexahydroxanthen-4-yl]methylidene-(3-methoxyphenyl)azanium perchlorate.

Molecular Properties

Compound Name[(5E)-5-[(3-methoxyanilino)methylidene]-1,2,3,6,7,8-hexahydroxanthen-4-yl]methylidene-(3-methoxyphenyl)azanium perchlorate
PubChem CID134911136
Molecular FormulaC29H31ClN2O7
Molecular Weight555.03 g/mol
Exact Mass554.18
IUPAC Name[(5E)-5-[(3-methoxyanilino)methylidene]-1,2,3,6,7,8-hexahydroxanthen-4-yl]methylidene-(3-methoxyphenyl)azanium perchlorate
SMILESCOc1cccc(N/C=C2\CCCC3=C2OC2=C(/C=[NH+]/c4cccc(OC)c4)CCCC2=C3)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H30N2O3.ClHO4/c1-32-26-13-5-11-24(16-26)30-18-22-9-3-7-20-15-21-8-4-10-23(29(21)34-28(20)22)19-31-25-12-6-14-27(17-25)33-2;2-1(3,4)5/h5-6,11-19,30H,3-4,7-10H2,1-2H3;(H,2,3,4,5)/b22-18+,31-19+;
InChIKeyNCBXRWIFSIADFG-YVYRYTLMSA-N
XLogP0.56
TPSA145.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.03
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methoxyanilino)methylidene]cycloheptan-1-one
CID 3903364
2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one
CID 3791641
(2Z)-2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one
CID 2190486
2-[(3-methylanilino)methylidene]cycloheptan-1-one
CID 5226356
N-(3-methoxyphenyl)-1-methyl-3,4-dihydro-2H-quinolin-6-amine
CID 82537025
2-[(2,4-dimethoxyanilino)methylidene]cyclopentan-1-one
CID 4523453
N-(3-methoxyphenyl)thiohydroxylamine
CID 88816374
3-methoxy-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline
CID 62096662
N-(3-methoxyphenyl)-1-methyl-2,3-dihydroindol-5-amine
CID 82537037
2-chloro-3-N-(3-methoxyphenyl)-5-methylbenzene-1,3-diamine
CID 154647617
methyl (5E)-5-[(3-methoxyanilino)methylidene]cyclopenta-1,3-diene-1-carboxylate
CID 134112330
2-cyano-3-(3-methoxyanilino)prop-2-enethioamide
CID 4262170

Frequently Asked Questions

What is the IUPAC name of [(5E)-5-[(3-methoxyanilino)methylidene]-1,2,3,6,7,8-hexahydroxanthen-4-yl]methylidene-(3-methoxyphenyl)azanium perchlorate?
The IUPAC name of [(5E)-5-[(3-methoxyanilino)methylidene]-1,2,3,6,7,8-hexahydroxanthen-4-yl]methylidene-(3-methoxyphenyl)azanium perchlorate (CID 134911136) is [(5E)-5-[(3-methoxyanilino)methylidene]-1,2,3,6,7,8-hexahydroxanthen-4-yl]methylidene-(3-methoxyphenyl)azanium perchlorate.
What is the SMILES notation for [(5E)-5-[(3-methoxyanilino)methylidene]-1,2,3,6,7,8-hexahydroxanthen-4-yl]methylidene-(3-methoxyphenyl)azanium perchlorate?
The canonical SMILES for [(5E)-5-[(3-methoxyanilino)methylidene]-1,2,3,6,7,8-hexahydroxanthen-4-yl]methylidene-(3-methoxyphenyl)azanium perchlorate is COc1cccc(N/C=C2\CCCC3=C2OC2=C(/C=[NH+]/c4cccc(OC)c4)CCCC2=C3)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [(5E)-5-[(3-methoxyanilino)methylidene]-1,2,3,6,7,8-hexahydroxanthen-4-yl]methylidene-(3-methoxyphenyl)azanium perchlorate?
The InChIKey is NCBXRWIFSIADFG-YVYRYTLMSA-N. The full InChI is InChI=1S/C29H30N2O3.ClHO4/c1-32-26-13-5-11-24(16-26)30-18-22-9-3-7-20-15-21-8-4-10-23(29(21)34-28(20)22)19-31-25-12-6-14-27(17-25)33-2;2-1(3,4)5/h5-6,11-19,30H,3-4,7-10H2,1-2H3;(H,2,3,4,5)/b22-18+,31-19+;.
What are the key properties of [(5E)-5-[(3-methoxyanilino)methylidene]-1,2,3,6,7,8-hexahydroxanthen-4-yl]methylidene-(3-methoxyphenyl)azanium perchlorate?
[(5E)-5-[(3-methoxyanilino)methylidene]-1,2,3,6,7,8-hexahydroxanthen-4-yl]methylidene-(3-methoxyphenyl)azanium perchlorate has a molecular weight of 555.03 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-5-[(3-methoxyanilino)methylidene]-1,2,3,6,7,8-hexahydroxanthen-4-yl]methylidene-(3-methoxyphenyl)azanium perchlorate is sourced from PubChem (CID 134911136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).