(2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid)

C23H32Br2F6N8O7 — CID 10101897

IUPAC(2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC(N)=NCCCCNC(=O)/C(Cc1cc(Br)c(OCCCCN=C(N)N)c(Br)c1)=N/O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30Br2N8O3.2C2HF3O2/c20-13-9-12(10-14(21)16(13)32-8-4-3-7-28-19(24)25)11-15(29-31)17(30)26-5-1-2-6-27-18(22)23;2*3-2(4,5)1(6)7/h9-10,31H,1-8,11H2,(H,26,30)(H4,22,23,27)(H4,24,25,28);2*(H,6,7)/b29-15+;;
InChIKeyIJAWQNWNDLDPIJ-PZBXTSNBSA-N
MW806.35 g/mol
LogP2.45
Rot. Bonds14

About (2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid)

(2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10101897) has the molecular formula C23H32Br2F6N8O7 and a molecular weight of 806.35 g/mol. Its IUPAC name is (2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID10101897
Molecular FormulaC23H32Br2F6N8O7
Molecular Weight806.35 g/mol
Exact Mass804.07
IUPAC Name(2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC(N)=NCCCCNC(=O)/C(Cc1cc(Br)c(OCCCCN=C(N)N)c(Br)c1)=N/O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30Br2N8O3.2C2HF3O2/c20-13-9-12(10-14(21)16(13)32-8-4-3-7-28-19(24)25)11-15(29-31)17(30)26-5-1-2-6-27-18(22)23;2*3-2(4,5)1(6)7/h9-10,31H,1-8,11H2,(H,26,30)(H4,22,23,27)(H4,24,25,28);2*(H,6,7)/b29-15+;;
InChIKeyIJAWQNWNDLDPIJ-PZBXTSNBSA-N
XLogP2.45
TPSA274.32 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.35
LogP ≤ 52.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid) 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 (2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid) (CID 10101897) is (2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid) is NC(N)=NCCCCNC(=O)/C(Cc1cc(Br)c(OCCCCN=C(N)N)c(Br)c1)=N/O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IJAWQNWNDLDPIJ-PZBXTSNBSA-N. The full InChI is InChI=1S/C19H30Br2N8O3.2C2HF3O2/c20-13-9-12(10-14(21)16(13)32-8-4-3-7-28-19(24)25)11-15(29-31)17(30)26-5-1-2-6-27-18(22)23;2*3-2(4,5)1(6)7/h9-10,31H,1-8,11H2,(H,26,30)(H4,22,23,27)(H4,24,25,28);2*(H,6,7)/b29-15+;;.
What are the key properties of (2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid)?
(2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 806.35 g/mol, XLogP of 2.45, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10101897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).