[4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-phenylazanium chloride

C33H32ClN3 — CID 17407

IUPAC[4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-phenylazanium chloride
SMILESCN(C)c1ccc(C(=C2C=C/C(=[NH+]\c3ccccc3)c3ccccc32)c2ccc(N(C)C)cc2)cc1.[Cl-]
InChIInChI=1S/C33H31N3.ClH/c1-35(2)27-18-14-24(15-19-27)33(25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26;/h5-23H,1-4H3;1H/b34-32+;
InChIKeyLLWJPGAKXJBKKA-FSTCSSKCSA-N
MW506.09 g/mol
LogP2.55
Rot. Bonds5

About [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-phenylazanium chloride

[4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-phenylazanium chloride (PubChem CID 17407) has the molecular formula C33H32ClN3 and a molecular weight of 506.09 g/mol. Its IUPAC name is [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-phenylazanium chloride.

Molecular Properties

Compound Name[4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-phenylazanium chloride
PubChem CID17407
Molecular FormulaC33H32ClN3
Molecular Weight506.09 g/mol
Exact Mass505.23
IUPAC Name[4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-phenylazanium chloride
SMILESCN(C)c1ccc(C(=C2C=C/C(=[NH+]\c3ccccc3)c3ccccc32)c2ccc(N(C)C)cc2)cc1.[Cl-]
InChIInChI=1S/C33H31N3.ClH/c1-35(2)27-18-14-24(15-19-27)33(25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26;/h5-23H,1-4H3;1H/b34-32+;
InChIKeyLLWJPGAKXJBKKA-FSTCSSKCSA-N
XLogP2.55
TPSA20.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.09
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-phenylazanium chloride?
The IUPAC name of [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-phenylazanium chloride (CID 17407) is [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-phenylazanium chloride.
What is the SMILES notation for [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-phenylazanium chloride?
The canonical SMILES for [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-phenylazanium chloride is CN(C)c1ccc(C(=C2C=C/C(=[NH+]\c3ccccc3)c3ccccc32)c2ccc(N(C)C)cc2)cc1.[Cl-].
What is the InChIKey of [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-phenylazanium chloride?
The InChIKey is LLWJPGAKXJBKKA-FSTCSSKCSA-N. The full InChI is InChI=1S/C33H31N3.ClH/c1-35(2)27-18-14-24(15-19-27)33(25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26;/h5-23H,1-4H3;1H/b34-32+;.
What are the key properties of [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-phenylazanium chloride?
[4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-phenylazanium chloride has a molecular weight of 506.09 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-phenylazanium chloride is sourced from PubChem (CID 17407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).