1,2-bis[(E)-(4,5-dichloro-2-ethoxyphenyl)methylideneamino]guanidine;hydrobromide

C19H20BrCl4N5O2 — CID 173454051

IUPAC1,2-bis[(E)-(4,5-dichloro-2-ethoxyphenyl)methylideneamino]guanidine;hydrobromide
SMILESBr.CCOc1cc(Cl)c(Cl)cc1/C=N/N=C(N)N/N=C/c1cc(Cl)c(Cl)cc1OCC
InChIInChI=1S/C19H19Cl4N5O2.BrH/c1-3-29-17-7-15(22)13(20)5-11(17)9-25-27-19(24)28-26-10-12-6-14(21)16(23)8-18(12)30-4-2;/h5-10H,3-4H2,1-2H3,(H3,24,27,28);1H/b25-9+,26-10+;
InChIKeyURLKNVYXZGQKML-MSGQZJGISA-N
MW572.12 g/mol
LogP5.95
Rot. Bonds8

About 1,2-bis[(E)-(4,5-dichloro-2-ethoxyphenyl)methylideneamino]guanidine;hydrobromide

1,2-bis[(E)-(4,5-dichloro-2-ethoxyphenyl)methylideneamino]guanidine;hydrobromide (PubChem CID 173454051) has the molecular formula C19H20BrCl4N5O2 and a molecular weight of 572.12 g/mol. Its IUPAC name is 1,2-bis[(E)-(4,5-dichloro-2-ethoxyphenyl)methylideneamino]guanidine;hydrobromide.

Molecular Properties

Compound Name1,2-bis[(E)-(4,5-dichloro-2-ethoxyphenyl)methylideneamino]guanidine;hydrobromide
PubChem CID173454051
Molecular FormulaC19H20BrCl4N5O2
Molecular Weight572.12 g/mol
Exact Mass568.96
IUPAC Name1,2-bis[(E)-(4,5-dichloro-2-ethoxyphenyl)methylideneamino]guanidine;hydrobromide
SMILESBr.CCOc1cc(Cl)c(Cl)cc1/C=N/N=C(N)N/N=C/c1cc(Cl)c(Cl)cc1OCC
InChIInChI=1S/C19H19Cl4N5O2.BrH/c1-3-29-17-7-15(22)13(20)5-11(17)9-25-27-19(24)28-26-10-12-6-14(21)16(23)8-18(12)30-4-2;/h5-10H,3-4H2,1-2H3,(H3,24,27,28);1H/b25-9+,26-10+;
InChIKeyURLKNVYXZGQKML-MSGQZJGISA-N
XLogP5.95
TPSA93.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.12
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1,2-bis[(4,5-dichloro-2-ethoxyphenyl)methylideneamino]guanidine
CID 54010609
1,2-bis[(4,5-dichloro-2-ethoxyphenyl)methylideneamino]guanidine;hydrochloride
CID 70634143
1,2-bis[(2,4-dichlorophenyl)methylideneamino]guanidine;hydrochloride
CID 140813801
2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]guanidine
CID 168592621
2-[(E)-(2-chloro-3,4,5-triethoxyphenyl)methylideneamino]-1-hydroxyguanidine
CID 173223391
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
CID 5412812
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]urea
CID 5426098
1,2-bis[(E)-(4-chloro-2-fluorophenyl)methylideneamino]guanidine;hydrochloride
CID 172935906
1,2-bis[(E)-(2-amino-4-chlorophenyl)methylideneamino]guanidine
CID 86279330
2-chloro-N-[(Z)-(2,4-diethoxyphenyl)methylideneamino]benzamide
CID 110509275
2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid
CID 168535799
1,2-bis[(2-amino-4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 131746622

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(E)-(4,5-dichloro-2-ethoxyphenyl)methylideneamino]guanidine;hydrobromide?
The IUPAC name of 1,2-bis[(E)-(4,5-dichloro-2-ethoxyphenyl)methylideneamino]guanidine;hydrobromide (CID 173454051) is 1,2-bis[(E)-(4,5-dichloro-2-ethoxyphenyl)methylideneamino]guanidine;hydrobromide.
What is the SMILES notation for 1,2-bis[(E)-(4,5-dichloro-2-ethoxyphenyl)methylideneamino]guanidine;hydrobromide?
The canonical SMILES for 1,2-bis[(E)-(4,5-dichloro-2-ethoxyphenyl)methylideneamino]guanidine;hydrobromide is Br.CCOc1cc(Cl)c(Cl)cc1/C=N/N=C(N)N/N=C/c1cc(Cl)c(Cl)cc1OCC.
What is the InChIKey of 1,2-bis[(E)-(4,5-dichloro-2-ethoxyphenyl)methylideneamino]guanidine;hydrobromide?
The InChIKey is URLKNVYXZGQKML-MSGQZJGISA-N. The full InChI is InChI=1S/C19H19Cl4N5O2.BrH/c1-3-29-17-7-15(22)13(20)5-11(17)9-25-27-19(24)28-26-10-12-6-14(21)16(23)8-18(12)30-4-2;/h5-10H,3-4H2,1-2H3,(H3,24,27,28);1H/b25-9+,26-10+;.
What are the key properties of 1,2-bis[(E)-(4,5-dichloro-2-ethoxyphenyl)methylideneamino]guanidine;hydrobromide?
1,2-bis[(E)-(4,5-dichloro-2-ethoxyphenyl)methylideneamino]guanidine;hydrobromide has a molecular weight of 572.12 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(E)-(4,5-dichloro-2-ethoxyphenyl)methylideneamino]guanidine;hydrobromide is sourced from PubChem (CID 173454051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).