(E)-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-3-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]prop-2-enamide dibromide

C31H29Br2N5O — CID 6446960

IUPAC(E)-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-3-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]prop-2-enamide dibromide
SMILESC[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C31H27N5O.2BrH/c1-35-20-17-27(18-21-35)32-24-12-14-26(15-13-24)34-31(37)16-9-23-7-10-25(11-8-23)33-29-19-22-36(2)30-6-4-3-5-28(29)30;;/h3-22H,1-2H3,(H,34,37);2*1H/b16-9+;;
InChIKeyYHHDWZSJHZIHDR-NENXIMLWSA-N
MW647.42 g/mol
LogP-0.36
Rot. Bonds7

About (E)-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-3-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]prop-2-enamide dibromide

(E)-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-3-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]prop-2-enamide dibromide (PubChem CID 6446960) has the molecular formula C31H29Br2N5O and a molecular weight of 647.42 g/mol. Its IUPAC name is (E)-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-3-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]prop-2-enamide dibromide.

Molecular Properties

Compound Name(E)-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-3-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]prop-2-enamide dibromide
PubChem CID6446960
Molecular FormulaC31H29Br2N5O
Molecular Weight647.42 g/mol
Exact Mass645.07
IUPAC Name(E)-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-3-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]prop-2-enamide dibromide
SMILESC[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C31H27N5O.2BrH/c1-35-20-17-27(18-21-35)32-24-12-14-26(15-13-24)34-31(37)16-9-23-7-10-25(11-8-23)33-29-19-22-36(2)30-6-4-3-5-28(29)30;;/h3-22H,1-2H3,(H,34,37);2*1H/b16-9+;;
InChIKeyYHHDWZSJHZIHDR-NENXIMLWSA-N
XLogP-0.36
TPSA60.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.42
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-3-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]prop-2-enamide dibromide?
The IUPAC name of (E)-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-3-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]prop-2-enamide dibromide (CID 6446960) is (E)-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-3-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]prop-2-enamide dibromide.
What is the SMILES notation for (E)-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-3-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]prop-2-enamide dibromide?
The canonical SMILES for (E)-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-3-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]prop-2-enamide dibromide is C[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of (E)-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-3-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]prop-2-enamide dibromide?
The InChIKey is YHHDWZSJHZIHDR-NENXIMLWSA-N. The full InChI is InChI=1S/C31H27N5O.2BrH/c1-35-20-17-27(18-21-35)32-24-12-14-26(15-13-24)34-31(37)16-9-23-7-10-25(11-8-23)33-29-19-22-36(2)30-6-4-3-5-28(29)30;;/h3-22H,1-2H3,(H,34,37);2*1H/b16-9+;;.
What are the key properties of (E)-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-3-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]prop-2-enamide dibromide?
(E)-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-3-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]prop-2-enamide dibromide has a molecular weight of 647.42 g/mol, XLogP of -0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-3-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]prop-2-enamide dibromide is sourced from PubChem (CID 6446960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).