2-[(E)-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2,3-dipropoxyphenyl]methylideneamino]guanidine;dihydrochloride

C16H28Cl2N8O2 — CID 45263357

IUPAC2-[(E)-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2,3-dipropoxyphenyl]methylideneamino]guanidine;dihydrochloride
SMILESCCCOc1c(/C=N/N=C(N)N)ccc(/C=N/N=C(N)N)c1OCCC.Cl.Cl
InChIInChI=1S/C16H26N8O2.2ClH/c1-3-7-25-13-11(9-21-23-15(17)18)5-6-12(10-22-24-16(19)20)14(13)26-8-4-2;;/h5-6,9-10H,3-4,7-8H2,1-2H3,(H4,17,18,23)(H4,19,20,24);2*1H/b21-9+,22-10+;;
InChIKeyYOCXUJMKGWZGOC-DEXCEPPTSA-N
MW435.36 g/mol
LogP1.32
Rot. Bonds10

About 2-[(E)-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2,3-dipropoxyphenyl]methylideneamino]guanidine;dihydrochloride

2-[(E)-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2,3-dipropoxyphenyl]methylideneamino]guanidine;dihydrochloride (PubChem CID 45263357) has the molecular formula C16H28Cl2N8O2 and a molecular weight of 435.36 g/mol. Its IUPAC name is 2-[(E)-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2,3-dipropoxyphenyl]methylideneamino]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[(E)-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2,3-dipropoxyphenyl]methylideneamino]guanidine;dihydrochloride
PubChem CID45263357
Molecular FormulaC16H28Cl2N8O2
Molecular Weight435.36 g/mol
Exact Mass434.17
IUPAC Name2-[(E)-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2,3-dipropoxyphenyl]methylideneamino]guanidine;dihydrochloride
SMILESCCCOc1c(/C=N/N=C(N)N)ccc(/C=N/N=C(N)N)c1OCCC.Cl.Cl
InChIInChI=1S/C16H26N8O2.2ClH/c1-3-7-25-13-11(9-21-23-15(17)18)5-6-12(10-22-24-16(19)20)14(13)26-8-4-2;;/h5-6,9-10H,3-4,7-8H2,1-2H3,(H4,17,18,23)(H4,19,20,24);2*1H/b21-9+,22-10+;;
InChIKeyYOCXUJMKGWZGOC-DEXCEPPTSA-N
XLogP1.32
TPSA171.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]guanidine
CID 2387794
2-[(5-bromo-3-iodo-2-propoxyphenyl)methylideneamino]guanidine
CID 168592012
2-[(2-butoxy-3-methoxyphenyl)methylideneamino]guanidine
CID 168592546
2-[(2-hexoxy-3-methoxyphenyl)methylideneamino]guanidine
CID 168590982
2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]guanidine
CID 168592039
2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine
CID 168590980
2-[[2-butoxy-5-(4-methylphenyl)phenyl]methylideneamino]guanidine
CID 168592233
2-[(3-fluoro-4-iodo-2-methoxyphenyl)methylideneamino]guanidine
CID 168591270
2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine
CID 110539913
2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine
CID 110340446
2-[(E)-(4-ethylphenyl)methylideneamino]guanidine;hydrochloride
CID 87880634
2-[[3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]guanidine
CID 168592427

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2,3-dipropoxyphenyl]methylideneamino]guanidine;dihydrochloride?
The IUPAC name of 2-[(E)-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2,3-dipropoxyphenyl]methylideneamino]guanidine;dihydrochloride (CID 45263357) is 2-[(E)-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2,3-dipropoxyphenyl]methylideneamino]guanidine;dihydrochloride.
What is the SMILES notation for 2-[(E)-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2,3-dipropoxyphenyl]methylideneamino]guanidine;dihydrochloride?
The canonical SMILES for 2-[(E)-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2,3-dipropoxyphenyl]methylideneamino]guanidine;dihydrochloride is CCCOc1c(/C=N/N=C(N)N)ccc(/C=N/N=C(N)N)c1OCCC.Cl.Cl.
What is the InChIKey of 2-[(E)-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2,3-dipropoxyphenyl]methylideneamino]guanidine;dihydrochloride?
The InChIKey is YOCXUJMKGWZGOC-DEXCEPPTSA-N. The full InChI is InChI=1S/C16H26N8O2.2ClH/c1-3-7-25-13-11(9-21-23-15(17)18)5-6-12(10-22-24-16(19)20)14(13)26-8-4-2;;/h5-6,9-10H,3-4,7-8H2,1-2H3,(H4,17,18,23)(H4,19,20,24);2*1H/b21-9+,22-10+;;.
What are the key properties of 2-[(E)-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2,3-dipropoxyphenyl]methylideneamino]guanidine;dihydrochloride?
2-[(E)-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2,3-dipropoxyphenyl]methylideneamino]guanidine;dihydrochloride has a molecular weight of 435.36 g/mol, XLogP of 1.32, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2,3-dipropoxyphenyl]methylideneamino]guanidine;dihydrochloride is sourced from PubChem (CID 45263357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).