N-[(E)-1-[3-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide

C16H23BrN8 — CID 45261946

IUPACN-[(E)-1-[3-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide
SMILESBr.C/C(=N\NC1=NCCN1)c1cccc(/C(C)=N/NC2=NCCN2)c1
InChIInChI=1S/C16H22N8.BrH/c1-11(21-23-15-17-6-7-18-15)13-4-3-5-14(10-13)12(2)22-24-16-19-8-9-20-16;/h3-5,10H,6-9H2,1-2H3,(H2,17,18,23)(H2,19,20,24);1H/b21-11+,22-12+;
InChIKeyVADSRGULAGAUHW-XHPUXTPKSA-N
MW407.32 g/mol
LogP0.81
Rot. Bonds4

About N-[(E)-1-[3-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide

N-[(E)-1-[3-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide (PubChem CID 45261946) has the molecular formula C16H23BrN8 and a molecular weight of 407.32 g/mol. Its IUPAC name is N-[(E)-1-[3-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide.

Molecular Properties

Compound NameN-[(E)-1-[3-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide
PubChem CID45261946
Molecular FormulaC16H23BrN8
Molecular Weight407.32 g/mol
Exact Mass406.12
IUPAC NameN-[(E)-1-[3-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide
SMILESBr.C/C(=N\NC1=NCCN1)c1cccc(/C(C)=N/NC2=NCCN2)c1
InChIInChI=1S/C16H22N8.BrH/c1-11(21-23-15-17-6-7-18-15)13-4-3-5-14(10-13)12(2)22-24-16-19-8-9-20-16;/h3-5,10H,6-9H2,1-2H3,(H2,17,18,23)(H2,19,20,24);1H/b21-11+,22-12+;
InChIKeyVADSRGULAGAUHW-XHPUXTPKSA-N
XLogP0.81
TPSA97.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-phenylethan-1-one 1-(4,5-dihydro-1H-imidazol-2-yl)hydrazone
CID 9583612
N-[(E)-[4-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]phenyl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide
CID 45263576
N-[(E)-(2,6-dimethylphenyl)methylideneamino]-4,5-dihydro-1H-imidazol-2-amine
CID 13975372
N-(2,3-dihydroinden-1-ylideneamino)-4,5-dihydro-1H-imidazol-2-amine
CID 2807044
N-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-4,5-dihydro-1H-imidazol-2-amine
CID 2807043
N-[(Z)-1-phenylethylideneamino]-4,5-dihydro-1H-imidazol-2-amine
CID 5714211
N-[(E)-1-phenylethylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 9582909
N-[(E)-1-(4-methylphenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine
CID 9582913
N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4,5-dihydro-1H-imidazol-2-amine
CID 9583614
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine
CID 5712462
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine
CID 9582915
N-[(E)-[4-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]phenyl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine
CID 44435738

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[3-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide?
The IUPAC name of N-[(E)-1-[3-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide (CID 45261946) is N-[(E)-1-[3-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide.
What is the SMILES notation for N-[(E)-1-[3-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide?
The canonical SMILES for N-[(E)-1-[3-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide is Br.C/C(=N\NC1=NCCN1)c1cccc(/C(C)=N/NC2=NCCN2)c1.
What is the InChIKey of N-[(E)-1-[3-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide?
The InChIKey is VADSRGULAGAUHW-XHPUXTPKSA-N. The full InChI is InChI=1S/C16H22N8.BrH/c1-11(21-23-15-17-6-7-18-15)13-4-3-5-14(10-13)12(2)22-24-16-19-8-9-20-16;/h3-5,10H,6-9H2,1-2H3,(H2,17,18,23)(H2,19,20,24);1H/b21-11+,22-12+;.
What are the key properties of N-[(E)-1-[3-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide?
N-[(E)-1-[3-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide has a molecular weight of 407.32 g/mol, XLogP of 0.81, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[3-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide is sourced from PubChem (CID 45261946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).