3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl 4-bromobenzenesulfonate;methanesulfonic acid

C18H23Br2N3O7S2 — CID 175167019

IUPAC3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl 4-bromobenzenesulfonate;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NCc1ccc(OCCCOS(=O)(=O)c2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C17H19Br2N3O4S.CH4O3S/c18-13-3-5-14(6-4-13)27(23,24)26-9-1-8-25-16-7-2-12(10-15(16)19)11-22-17(20)21;1-5(2,3)4/h2-7,10H,1,8-9,11H2,(H4,20,21,22);1H3,(H,2,3,4)
InChIKeyZUVKMZMVIVGVFL-UHFFFAOYSA-N
MW617.34 g/mol
LogP2.66
Rot. Bonds9

About 3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl 4-bromobenzenesulfonate;methanesulfonic acid

3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl 4-bromobenzenesulfonate;methanesulfonic acid (PubChem CID 175167019) has the molecular formula C18H23Br2N3O7S2 and a molecular weight of 617.34 g/mol. Its IUPAC name is 3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl 4-bromobenzenesulfonate;methanesulfonic acid.

Molecular Properties

Compound Name3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl 4-bromobenzenesulfonate;methanesulfonic acid
PubChem CID175167019
Molecular FormulaC18H23Br2N3O7S2
Molecular Weight617.34 g/mol
Exact Mass614.93
IUPAC Name3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl 4-bromobenzenesulfonate;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NCc1ccc(OCCCOS(=O)(=O)c2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C17H19Br2N3O4S.CH4O3S/c18-13-3-5-14(6-4-13)27(23,24)26-9-1-8-25-16-7-2-12(10-15(16)19)11-22-17(20)21;1-5(2,3)4/h2-7,10H,1,8-9,11H2,(H4,20,21,22);1H3,(H,2,3,4)
InChIKeyZUVKMZMVIVGVFL-UHFFFAOYSA-N
XLogP2.66
TPSA171.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.34
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene
CID 146615447
2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine
CID 24989762
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
3-ethoxypropyl 4-bromobenzenesulfonate
CID 22707946
hexyl 4-bromobenzenesulfonate
CID 121007166
N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63190499
2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine
CID 144552133
3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide
CID 63063890
2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene
CID 63051476
3-bromo-4-nonoxybenzenesulfonamide
CID 43342292

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl 4-bromobenzenesulfonate;methanesulfonic acid?
The IUPAC name of 3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl 4-bromobenzenesulfonate;methanesulfonic acid (CID 175167019) is 3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl 4-bromobenzenesulfonate;methanesulfonic acid.
What is the SMILES notation for 3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl 4-bromobenzenesulfonate;methanesulfonic acid?
The canonical SMILES for 3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl 4-bromobenzenesulfonate;methanesulfonic acid is CS(=O)(=O)O.NC(N)=NCc1ccc(OCCCOS(=O)(=O)c2ccc(Br)cc2)c(Br)c1.
What is the InChIKey of 3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl 4-bromobenzenesulfonate;methanesulfonic acid?
The InChIKey is ZUVKMZMVIVGVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2N3O4S.CH4O3S/c18-13-3-5-14(6-4-13)27(23,24)26-9-1-8-25-16-7-2-12(10-15(16)19)11-22-17(20)21;1-5(2,3)4/h2-7,10H,1,8-9,11H2,(H4,20,21,22);1H3,(H,2,3,4).
What are the key properties of 3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl 4-bromobenzenesulfonate;methanesulfonic acid?
3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl 4-bromobenzenesulfonate;methanesulfonic acid has a molecular weight of 617.34 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl 4-bromobenzenesulfonate;methanesulfonic acid is sourced from PubChem (CID 175167019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).