N-[4-[(7-amino-1-methylquinolin-1-ium-4-yl)amino]-3-methoxyphenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide dibromide

C30H30Br2N6O2 — CID 3052478

IUPACN-[4-[(7-amino-1-methylquinolin-1-ium-4-yl)amino]-3-methoxyphenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide dibromide
SMILESCOc1cc(NC(=O)c2ccc(Nc3cc[n+](C)cc3)cc2)ccc1Nc1cc[n+](C)c2cc(N)ccc12.[Br-].[Br-]
InChIInChI=1S/C30H28N6O2.2BrH/c1-35-15-12-23(13-16-35)32-22-7-4-20(5-8-22)30(37)33-24-9-11-27(29(19-24)38-3)34-26-14-17-36(2)28-18-21(31)6-10-25(26)28;;/h4-19H,1-3H3,(H3,31,33,34,37);2*1H
InChIKeyAFDWOOWWCHORHN-UHFFFAOYSA-N
MW666.42 g/mol
LogP-1.17
Rot. Bonds7

About N-[4-[(7-amino-1-methylquinolin-1-ium-4-yl)amino]-3-methoxyphenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide dibromide

N-[4-[(7-amino-1-methylquinolin-1-ium-4-yl)amino]-3-methoxyphenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide dibromide (PubChem CID 3052478) has the molecular formula C30H30Br2N6O2 and a molecular weight of 666.42 g/mol. Its IUPAC name is N-[4-[(7-amino-1-methylquinolin-1-ium-4-yl)amino]-3-methoxyphenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide dibromide.

Molecular Properties

Compound NameN-[4-[(7-amino-1-methylquinolin-1-ium-4-yl)amino]-3-methoxyphenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide dibromide
PubChem CID3052478
Molecular FormulaC30H30Br2N6O2
Molecular Weight666.42 g/mol
Exact Mass664.08
IUPAC NameN-[4-[(7-amino-1-methylquinolin-1-ium-4-yl)amino]-3-methoxyphenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide dibromide
SMILESCOc1cc(NC(=O)c2ccc(Nc3cc[n+](C)cc3)cc2)ccc1Nc1cc[n+](C)c2cc(N)ccc12.[Br-].[Br-]
InChIInChI=1S/C30H28N6O2.2BrH/c1-35-15-12-23(13-16-35)32-22-7-4-20(5-8-22)30(37)33-24-9-11-27(29(19-24)38-3)34-26-14-17-36(2)28-18-21(31)6-10-25(26)28;;/h4-19H,1-3H3,(H3,31,33,34,37);2*1H
InChIKeyAFDWOOWWCHORHN-UHFFFAOYSA-N
XLogP-1.17
TPSA96.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.42
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[(7-amino-1-methylquinolin-1-ium-4-yl)amino]-3-methoxyphenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-amino-1-methylquinolin-1-ium-4-yl)amino]-3-methoxyphenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide dibromide?
The IUPAC name of N-[4-[(7-amino-1-methylquinolin-1-ium-4-yl)amino]-3-methoxyphenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide dibromide (CID 3052478) is N-[4-[(7-amino-1-methylquinolin-1-ium-4-yl)amino]-3-methoxyphenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide dibromide.
What is the SMILES notation for N-[4-[(7-amino-1-methylquinolin-1-ium-4-yl)amino]-3-methoxyphenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide dibromide?
The canonical SMILES for N-[4-[(7-amino-1-methylquinolin-1-ium-4-yl)amino]-3-methoxyphenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide dibromide is COc1cc(NC(=O)c2ccc(Nc3cc[n+](C)cc3)cc2)ccc1Nc1cc[n+](C)c2cc(N)ccc12.[Br-].[Br-].
What is the InChIKey of N-[4-[(7-amino-1-methylquinolin-1-ium-4-yl)amino]-3-methoxyphenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide dibromide?
The InChIKey is AFDWOOWWCHORHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2.2BrH/c1-35-15-12-23(13-16-35)32-22-7-4-20(5-8-22)30(37)33-24-9-11-27(29(19-24)38-3)34-26-14-17-36(2)28-18-21(31)6-10-25(26)28;;/h4-19H,1-3H3,(H3,31,33,34,37);2*1H.
What are the key properties of N-[4-[(7-amino-1-methylquinolin-1-ium-4-yl)amino]-3-methoxyphenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide dibromide?
N-[4-[(7-amino-1-methylquinolin-1-ium-4-yl)amino]-3-methoxyphenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide dibromide has a molecular weight of 666.42 g/mol, XLogP of -1.17, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-amino-1-methylquinolin-1-ium-4-yl)amino]-3-methoxyphenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide dibromide is sourced from PubChem (CID 3052478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).