2-amino-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide

C29H29N7O+2 — CID 12998910

IUPAC2-amino-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide
SMILESC[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3)c(N)c2)cc1
InChIInChI=1S/C29H27N7O/c1-35-14-11-22(12-15-35)32-23-8-9-24(26(31)18-23)29(37)34-21-6-4-20(5-7-21)33-27-13-16-36(2)28-10-3-19(30)17-25(27)28/h3-18H,30H2,1-2H3,(H3,31,34,37)/p+2
InChIKeyBOJVXXXSUCZKMF-UHFFFAOYSA-P
MW491.60 g/mol
LogP4.39
Rot. Bonds6

About 2-amino-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide

2-amino-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide (PubChem CID 12998910) has the molecular formula C29H29N7O+2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 2-amino-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide.

Molecular Properties

Compound Name2-amino-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide
PubChem CID12998910
Molecular FormulaC29H29N7O+2
Molecular Weight491.60 g/mol
Exact Mass491.24
IUPAC Name2-amino-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide
SMILESC[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3)c(N)c2)cc1
InChIInChI=1S/C29H27N7O/c1-35-14-11-22(12-15-35)32-23-8-9-24(26(31)18-23)29(37)34-21-6-4-20(5-7-21)33-27-13-16-36(2)28-10-3-19(30)17-25(27)28/h3-18H,30H2,1-2H3,(H3,31,34,37)/p+2
InChIKeyBOJVXXXSUCZKMF-UHFFFAOYSA-P
XLogP4.39
TPSA112.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.39
H-Bond Donors ≤ 55
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide?
The IUPAC name of 2-amino-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide (CID 12998910) is 2-amino-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide.
What is the SMILES notation for 2-amino-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide?
The canonical SMILES for 2-amino-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide is C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3)c(N)c2)cc1.
What is the InChIKey of 2-amino-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide?
The InChIKey is BOJVXXXSUCZKMF-UHFFFAOYSA-P. The full InChI is InChI=1S/C29H27N7O/c1-35-14-11-22(12-15-35)32-23-8-9-24(26(31)18-23)29(37)34-21-6-4-20(5-7-21)33-27-13-16-36(2)28-10-3-19(30)17-25(27)28/h3-18H,30H2,1-2H3,(H3,31,34,37)/p+2.
What are the key properties of 2-amino-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide?
2-amino-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide has a molecular weight of 491.60 g/mol, XLogP of 4.39, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide is sourced from PubChem (CID 12998910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).