N,N'-diamino-N-[4-chloro-2-[6-[[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-hydroxymethyl]-1-hydroxy-5-propylpyridin-1-ium-3-yl]phenyl]methanimidamide

C24H26ClFN7O3S+ — CID 145170460

IUPACN,N'-diamino-N-[4-chloro-2-[6-[[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-hydroxymethyl]-1-hydroxy-5-propylpyridin-1-ium-3-yl]phenyl]methanimidamide
SMILESCCCc1cc(-c2cc(Cl)ccc2N(N)/C=N\N)c[n+](O)c1C(O)c1ncc(-c2csc(CO)c2F)[nH]1
InChIInChI=1S/C24H26ClFN7O3S/c1-2-3-13-6-14(16-7-15(25)4-5-19(16)32(28)12-30-27)9-33(36)22(13)23(35)24-29-8-18(31-24)17-11-37-20(10-34)21(17)26/h4-9,11-12,23,34-36H,2-3,10,27-28H2,1H3,(H,29,31)/q+1/b30-12-
InChIKeyZYLSRSWLHLHYBF-FTCYSYDXSA-N
MW547.04 g/mol
LogP3.23
Rot. Bonds9

About N,N'-diamino-N-[4-chloro-2-[6-[[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-hydroxymethyl]-1-hydroxy-5-propylpyridin-1-ium-3-yl]phenyl]methanimidamide

N,N'-diamino-N-[4-chloro-2-[6-[[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-hydroxymethyl]-1-hydroxy-5-propylpyridin-1-ium-3-yl]phenyl]methanimidamide (PubChem CID 145170460) has the molecular formula C24H26ClFN7O3S+ and a molecular weight of 547.04 g/mol. Its IUPAC name is N,N'-diamino-N-[4-chloro-2-[6-[[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-hydroxymethyl]-1-hydroxy-5-propylpyridin-1-ium-3-yl]phenyl]methanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[4-chloro-2-[6-[[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-hydroxymethyl]-1-hydroxy-5-propylpyridin-1-ium-3-yl]phenyl]methanimidamide
PubChem CID145170460
Molecular FormulaC24H26ClFN7O3S+
Molecular Weight547.04 g/mol
Exact Mass546.15
IUPAC NameN,N'-diamino-N-[4-chloro-2-[6-[[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-hydroxymethyl]-1-hydroxy-5-propylpyridin-1-ium-3-yl]phenyl]methanimidamide
SMILESCCCc1cc(-c2cc(Cl)ccc2N(N)/C=N\N)c[n+](O)c1C(O)c1ncc(-c2csc(CO)c2F)[nH]1
InChIInChI=1S/C24H26ClFN7O3S/c1-2-3-13-6-14(16-7-15(25)4-5-19(16)32(28)12-30-27)9-33(36)22(13)23(35)24-29-8-18(31-24)17-11-37-20(10-34)21(17)26/h4-9,11-12,23,34-36H,2-3,10,27-28H2,1H3,(H,29,31)/q+1/b30-12-
InChIKeyZYLSRSWLHLHYBF-FTCYSYDXSA-N
XLogP3.23
TPSA160.89 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.04
LogP ≤ 53.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[4-chloro-2-[6-[[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-hydroxymethyl]-1-hydroxy-5-propylpyridin-1-ium-3-yl]phenyl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[4-chloro-2-[6-[[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-hydroxymethyl]-1-hydroxy-5-propylpyridin-1-ium-3-yl]phenyl]methanimidamide (CID 145170460) is N,N'-diamino-N-[4-chloro-2-[6-[[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-hydroxymethyl]-1-hydroxy-5-propylpyridin-1-ium-3-yl]phenyl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[4-chloro-2-[6-[[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-hydroxymethyl]-1-hydroxy-5-propylpyridin-1-ium-3-yl]phenyl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[4-chloro-2-[6-[[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-hydroxymethyl]-1-hydroxy-5-propylpyridin-1-ium-3-yl]phenyl]methanimidamide is CCCc1cc(-c2cc(Cl)ccc2N(N)/C=N\N)c[n+](O)c1C(O)c1ncc(-c2csc(CO)c2F)[nH]1.
What is the InChIKey of N,N'-diamino-N-[4-chloro-2-[6-[[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-hydroxymethyl]-1-hydroxy-5-propylpyridin-1-ium-3-yl]phenyl]methanimidamide?
The InChIKey is ZYLSRSWLHLHYBF-FTCYSYDXSA-N. The full InChI is InChI=1S/C24H26ClFN7O3S/c1-2-3-13-6-14(16-7-15(25)4-5-19(16)32(28)12-30-27)9-33(36)22(13)23(35)24-29-8-18(31-24)17-11-37-20(10-34)21(17)26/h4-9,11-12,23,34-36H,2-3,10,27-28H2,1H3,(H,29,31)/q+1/b30-12-.
What are the key properties of N,N'-diamino-N-[4-chloro-2-[6-[[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-hydroxymethyl]-1-hydroxy-5-propylpyridin-1-ium-3-yl]phenyl]methanimidamide?
N,N'-diamino-N-[4-chloro-2-[6-[[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-hydroxymethyl]-1-hydroxy-5-propylpyridin-1-ium-3-yl]phenyl]methanimidamide has a molecular weight of 547.04 g/mol, XLogP of 3.23, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[4-chloro-2-[6-[[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-hydroxymethyl]-1-hydroxy-5-propylpyridin-1-ium-3-yl]phenyl]methanimidamide is sourced from PubChem (CID 145170460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).