2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene

C11H15BrIN3O4S — CID 146615447

IUPAC2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene
SMILESNC(N)=NCc1ccc(OCCCOS(=O)(=O)I)c(Br)c1
InChIInChI=1S/C11H15BrIN3O4S/c12-9-6-8(7-16-11(14)15)2-3-10(9)19-4-1-5-20-21(13,17)18/h2-3,6H,1,4-5,7H2,(H4,14,15,16)
InChIKeyIZDJJGZFSFVBPE-UHFFFAOYSA-N
MW492.13 g/mol
LogP1.69
Rot. Bonds8

About 2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene

2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene (PubChem CID 146615447) has the molecular formula C11H15BrIN3O4S and a molecular weight of 492.13 g/mol. Its IUPAC name is 2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene.

Molecular Properties

Compound Name2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene
PubChem CID146615447
Molecular FormulaC11H15BrIN3O4S
Molecular Weight492.13 g/mol
Exact Mass490.90
IUPAC Name2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene
SMILESNC(N)=NCc1ccc(OCCCOS(=O)(=O)I)c(Br)c1
InChIInChI=1S/C11H15BrIN3O4S/c12-9-6-8(7-16-11(14)15)2-3-10(9)19-4-1-5-20-21(13,17)18/h2-3,6H,1,4-5,7H2,(H4,14,15,16)
InChIKeyIZDJJGZFSFVBPE-UHFFFAOYSA-N
XLogP1.69
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.13
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine
CID 24989762
3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl 4-bromobenzenesulfonate;methanesulfonic acid
CID 175167019
2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine
CID 139542544
3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite
CID 138502564
N'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide
CID 59470535
2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine
CID 144552133
2-[[4-(2-fluoroethoxy)-3-iodophenyl]methyl]guanidine
CID 71510557
2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene
CID 63052658
3-[2-bromo-4-(hydroxymethyl)phenoxy]propan-1-ol
CID 63050271
2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine
CID 59851874
2-[3-bromo-4-[5-[2-bromo-4-(diaminomethylideneamino)phenoxy]pentoxy]phenyl]guanidine
CID 44531372
N'-[[3-bromo-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[3-chloro-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide
CID 157202241

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene?
The IUPAC name of 2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene (CID 146615447) is 2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene.
What is the SMILES notation for 2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene?
The canonical SMILES for 2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene is NC(N)=NCc1ccc(OCCCOS(=O)(=O)I)c(Br)c1.
What is the InChIKey of 2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene?
The InChIKey is IZDJJGZFSFVBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrIN3O4S/c12-9-6-8(7-16-11(14)15)2-3-10(9)19-4-1-5-20-21(13,17)18/h2-3,6H,1,4-5,7H2,(H4,14,15,16).
What are the key properties of 2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene?
2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene has a molecular weight of 492.13 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene is sourced from PubChem (CID 146615447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).