[4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium;bis(7-hydroxy-7-oxoheptanoate)

C47H58N4O8 — CID 56842996

IUPAC[4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium;bis(7-hydroxy-7-oxoheptanoate)
SMILESCN(C)c1ccc(C(=C2C=CC(C[NH3+])(C[NH3+])C=C2)c2ccc(Nc3ccccc3)c3ccccc23)cc1.O=C([O-])CCCCCC(=O)O.O=C([O-])CCCCCC(=O)O
InChIInChI=1S/C33H34N4.2C7H12O4/c1-37(2)27-14-12-24(13-15-27)32(25-18-20-33(22-34,23-35)21-19-25)30-16-17-31(29-11-7-6-10-28(29)30)36-26-8-4-3-5-9-26;2*8-6(9)4-2-1-3-5-7(10)11/h3-21,36H,22-23,34-35H2,1-2H3;2*1-5H2,(H,8,9)(H,10,11)
InChIKeyQWCCEGZOGRMDBO-UHFFFAOYSA-N
MW807.00 g/mol
LogP4.59
Rot. Bonds19

About [4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium;bis(7-hydroxy-7-oxoheptanoate)

[4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium;bis(7-hydroxy-7-oxoheptanoate) (PubChem CID 56842996) has the molecular formula C47H58N4O8 and a molecular weight of 807.00 g/mol. Its IUPAC name is [4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium;bis(7-hydroxy-7-oxoheptanoate).

Molecular Properties

Compound Name[4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium;bis(7-hydroxy-7-oxoheptanoate)
PubChem CID56842996
Molecular FormulaC47H58N4O8
Molecular Weight807.00 g/mol
Exact Mass806.43
IUPAC Name[4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium;bis(7-hydroxy-7-oxoheptanoate)
SMILESCN(C)c1ccc(C(=C2C=CC(C[NH3+])(C[NH3+])C=C2)c2ccc(Nc3ccccc3)c3ccccc23)cc1.O=C([O-])CCCCCC(=O)O.O=C([O-])CCCCCC(=O)O
InChIInChI=1S/C33H34N4.2C7H12O4/c1-37(2)27-14-12-24(13-15-27)32(25-18-20-33(22-34,23-35)21-19-25)30-16-17-31(29-11-7-6-10-28(29)30)36-26-8-4-3-5-9-26;2*8-6(9)4-2-1-3-5-7(10)11/h3-21,36H,22-23,34-35H2,1-2H3;2*1-5H2,(H,8,9)(H,10,11)
InChIKeyQWCCEGZOGRMDBO-UHFFFAOYSA-N
XLogP4.59
TPSA225.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500807.00
LogP ≤ 54.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium;bis(7-hydroxy-7-oxoheptanoate)?
The IUPAC name of [4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium;bis(7-hydroxy-7-oxoheptanoate) (CID 56842996) is [4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium;bis(7-hydroxy-7-oxoheptanoate).
What is the SMILES notation for [4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium;bis(7-hydroxy-7-oxoheptanoate)?
The canonical SMILES for [4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium;bis(7-hydroxy-7-oxoheptanoate) is CN(C)c1ccc(C(=C2C=CC(C[NH3+])(C[NH3+])C=C2)c2ccc(Nc3ccccc3)c3ccccc23)cc1.O=C([O-])CCCCCC(=O)O.O=C([O-])CCCCCC(=O)O.
What is the InChIKey of [4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium;bis(7-hydroxy-7-oxoheptanoate)?
The InChIKey is QWCCEGZOGRMDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4.2C7H12O4/c1-37(2)27-14-12-24(13-15-27)32(25-18-20-33(22-34,23-35)21-19-25)30-16-17-31(29-11-7-6-10-28(29)30)36-26-8-4-3-5-9-26;2*8-6(9)4-2-1-3-5-7(10)11/h3-21,36H,22-23,34-35H2,1-2H3;2*1-5H2,(H,8,9)(H,10,11).
What are the key properties of [4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium;bis(7-hydroxy-7-oxoheptanoate)?
[4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium;bis(7-hydroxy-7-oxoheptanoate) has a molecular weight of 807.00 g/mol, XLogP of 4.59, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium;bis(7-hydroxy-7-oxoheptanoate) is sourced from PubChem (CID 56842996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).