[4-amino-3-[2-[6-[3-[2-(dimethylamino)ethanimidoyl]-4-(methylazaniumyl)phenyl]-2,3-difluorophenoxy]ethyl]pent-3-en-2-ylidene]-methylazanium

C25H35F2N5O+2 — CID 163678781

IUPAC[4-amino-3-[2-[6-[3-[2-(dimethylamino)ethanimidoyl]-4-(methylazaniumyl)phenyl]-2,3-difluorophenoxy]ethyl]pent-3-en-2-ylidene]-methylazanium
SMILES[H]/N=C(\CN(C)C)c1cc(-c2ccc(F)c(F)c2OCCC(=C(C)N)/C(C)=[NH+]/C)ccc1[NH2+]C
InChIInChI=1S/C25H33F2N5O/c1-15(28)18(16(2)30-3)11-12-33-25-19(8-9-21(26)24(25)27)17-7-10-23(31-4)20(13-17)22(29)14-32(5)6/h7-10,13,29,31H,11-12,14,28H2,1-6H3/p+2/b18-15?,29-22+,30-16+
InChIKeyRCHKXORGVWXNPI-XLWNKZEQSA-P
MW459.59 g/mol
LogP1.56
Rot. Bonds10

About [4-amino-3-[2-[6-[3-[2-(dimethylamino)ethanimidoyl]-4-(methylazaniumyl)phenyl]-2,3-difluorophenoxy]ethyl]pent-3-en-2-ylidene]-methylazanium

[4-amino-3-[2-[6-[3-[2-(dimethylamino)ethanimidoyl]-4-(methylazaniumyl)phenyl]-2,3-difluorophenoxy]ethyl]pent-3-en-2-ylidene]-methylazanium (PubChem CID 163678781) has the molecular formula C25H35F2N5O+2 and a molecular weight of 459.59 g/mol. Its IUPAC name is [4-amino-3-[2-[6-[3-[2-(dimethylamino)ethanimidoyl]-4-(methylazaniumyl)phenyl]-2,3-difluorophenoxy]ethyl]pent-3-en-2-ylidene]-methylazanium.

Molecular Properties

Compound Name[4-amino-3-[2-[6-[3-[2-(dimethylamino)ethanimidoyl]-4-(methylazaniumyl)phenyl]-2,3-difluorophenoxy]ethyl]pent-3-en-2-ylidene]-methylazanium
PubChem CID163678781
Molecular FormulaC25H35F2N5O+2
Molecular Weight459.59 g/mol
Exact Mass459.28
IUPAC Name[4-amino-3-[2-[6-[3-[2-(dimethylamino)ethanimidoyl]-4-(methylazaniumyl)phenyl]-2,3-difluorophenoxy]ethyl]pent-3-en-2-ylidene]-methylazanium
SMILES[H]/N=C(\CN(C)C)c1cc(-c2ccc(F)c(F)c2OCCC(=C(C)N)/C(C)=[NH+]/C)ccc1[NH2+]C
InChIInChI=1S/C25H33F2N5O/c1-15(28)18(16(2)30-3)11-12-33-25-19(8-9-21(26)24(25)27)17-7-10-23(31-4)20(13-17)22(29)14-32(5)6/h7-10,13,29,31H,11-12,14,28H2,1-6H3/p+2/b18-15?,29-22+,30-16+
InChIKeyRCHKXORGVWXNPI-XLWNKZEQSA-P
XLogP1.56
TPSA92.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-[2-[6-[3-[2-(dimethylamino)ethanimidoyl]-4-(methylazaniumyl)phenyl]-2,3-difluorophenoxy]ethyl]pent-3-en-2-ylidene]-methylazanium?
The IUPAC name of [4-amino-3-[2-[6-[3-[2-(dimethylamino)ethanimidoyl]-4-(methylazaniumyl)phenyl]-2,3-difluorophenoxy]ethyl]pent-3-en-2-ylidene]-methylazanium (CID 163678781) is [4-amino-3-[2-[6-[3-[2-(dimethylamino)ethanimidoyl]-4-(methylazaniumyl)phenyl]-2,3-difluorophenoxy]ethyl]pent-3-en-2-ylidene]-methylazanium.
What is the SMILES notation for [4-amino-3-[2-[6-[3-[2-(dimethylamino)ethanimidoyl]-4-(methylazaniumyl)phenyl]-2,3-difluorophenoxy]ethyl]pent-3-en-2-ylidene]-methylazanium?
The canonical SMILES for [4-amino-3-[2-[6-[3-[2-(dimethylamino)ethanimidoyl]-4-(methylazaniumyl)phenyl]-2,3-difluorophenoxy]ethyl]pent-3-en-2-ylidene]-methylazanium is [H]/N=C(\CN(C)C)c1cc(-c2ccc(F)c(F)c2OCCC(=C(C)N)/C(C)=[NH+]/C)ccc1[NH2+]C.
What is the InChIKey of [4-amino-3-[2-[6-[3-[2-(dimethylamino)ethanimidoyl]-4-(methylazaniumyl)phenyl]-2,3-difluorophenoxy]ethyl]pent-3-en-2-ylidene]-methylazanium?
The InChIKey is RCHKXORGVWXNPI-XLWNKZEQSA-P. The full InChI is InChI=1S/C25H33F2N5O/c1-15(28)18(16(2)30-3)11-12-33-25-19(8-9-21(26)24(25)27)17-7-10-23(31-4)20(13-17)22(29)14-32(5)6/h7-10,13,29,31H,11-12,14,28H2,1-6H3/p+2/b18-15?,29-22+,30-16+.
What are the key properties of [4-amino-3-[2-[6-[3-[2-(dimethylamino)ethanimidoyl]-4-(methylazaniumyl)phenyl]-2,3-difluorophenoxy]ethyl]pent-3-en-2-ylidene]-methylazanium?
[4-amino-3-[2-[6-[3-[2-(dimethylamino)ethanimidoyl]-4-(methylazaniumyl)phenyl]-2,3-difluorophenoxy]ethyl]pent-3-en-2-ylidene]-methylazanium has a molecular weight of 459.59 g/mol, XLogP of 1.56, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-[2-[6-[3-[2-(dimethylamino)ethanimidoyl]-4-(methylazaniumyl)phenyl]-2,3-difluorophenoxy]ethyl]pent-3-en-2-ylidene]-methylazanium is sourced from PubChem (CID 163678781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).