1-[(E)-[4-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methoxy]phenyl]methylideneamino]-2,3-diethylguanidine;bromide;hydrobromide

C22H30Br2N6O — CID 53320403

IUPAC1-[(E)-[4-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methoxy]phenyl]methylideneamino]-2,3-diethylguanidine;bromide;hydrobromide
SMILESBr.CC/N=C(\NCC)N/N=C/c1ccc(OCc2n(C)c3ccccc3[n+]2C)cc1.[Br-]
InChIInChI=1S/C22H29N6O.2BrH/c1-5-23-22(24-6-2)26-25-15-17-11-13-18(14-12-17)29-16-21-27(3)19-9-7-8-10-20(19)28(21)4;;/h7-15H,5-6,16H2,1-4H3,(H2,23,24,26);2*1H/q+1;;/p-1/b25-15+;;
InChIKeyUZLKPLHJCFTEED-NHLDBBKOSA-M
MW554.33 g/mol
LogP0.07
Rot. Bonds7

About 1-[(E)-[4-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methoxy]phenyl]methylideneamino]-2,3-diethylguanidine;bromide;hydrobromide

1-[(E)-[4-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methoxy]phenyl]methylideneamino]-2,3-diethylguanidine;bromide;hydrobromide (PubChem CID 53320403) has the molecular formula C22H30Br2N6O and a molecular weight of 554.33 g/mol. Its IUPAC name is 1-[(E)-[4-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methoxy]phenyl]methylideneamino]-2,3-diethylguanidine;bromide;hydrobromide.

Molecular Properties

Compound Name1-[(E)-[4-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methoxy]phenyl]methylideneamino]-2,3-diethylguanidine;bromide;hydrobromide
PubChem CID53320403
Molecular FormulaC22H30Br2N6O
Molecular Weight554.33 g/mol
Exact Mass552.08
IUPAC Name1-[(E)-[4-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methoxy]phenyl]methylideneamino]-2,3-diethylguanidine;bromide;hydrobromide
SMILESBr.CC/N=C(\NCC)N/N=C/c1ccc(OCc2n(C)c3ccccc3[n+]2C)cc1.[Br-]
InChIInChI=1S/C22H29N6O.2BrH/c1-5-23-22(24-6-2)26-25-15-17-11-13-18(14-12-17)29-16-21-27(3)19-9-7-8-10-20(19)28(21)4;;/h7-15H,5-6,16H2,1-4H3,(H2,23,24,26);2*1H/q+1;;/p-1/b25-15+;;
InChIKeyUZLKPLHJCFTEED-NHLDBBKOSA-M
XLogP0.07
TPSA66.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.33
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methoxy]phenyl]methylideneamino]-2,3-diethylguanidine;bromide;hydrobromide?
The IUPAC name of 1-[(E)-[4-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methoxy]phenyl]methylideneamino]-2,3-diethylguanidine;bromide;hydrobromide (CID 53320403) is 1-[(E)-[4-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methoxy]phenyl]methylideneamino]-2,3-diethylguanidine;bromide;hydrobromide.
What is the SMILES notation for 1-[(E)-[4-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methoxy]phenyl]methylideneamino]-2,3-diethylguanidine;bromide;hydrobromide?
The canonical SMILES for 1-[(E)-[4-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methoxy]phenyl]methylideneamino]-2,3-diethylguanidine;bromide;hydrobromide is Br.CC/N=C(\NCC)N/N=C/c1ccc(OCc2n(C)c3ccccc3[n+]2C)cc1.[Br-].
What is the InChIKey of 1-[(E)-[4-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methoxy]phenyl]methylideneamino]-2,3-diethylguanidine;bromide;hydrobromide?
The InChIKey is UZLKPLHJCFTEED-NHLDBBKOSA-M. The full InChI is InChI=1S/C22H29N6O.2BrH/c1-5-23-22(24-6-2)26-25-15-17-11-13-18(14-12-17)29-16-21-27(3)19-9-7-8-10-20(19)28(21)4;;/h7-15H,5-6,16H2,1-4H3,(H2,23,24,26);2*1H/q+1;;/p-1/b25-15+;;.
What are the key properties of 1-[(E)-[4-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methoxy]phenyl]methylideneamino]-2,3-diethylguanidine;bromide;hydrobromide?
1-[(E)-[4-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methoxy]phenyl]methylideneamino]-2,3-diethylguanidine;bromide;hydrobromide has a molecular weight of 554.33 g/mol, XLogP of 0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methoxy]phenyl]methylideneamino]-2,3-diethylguanidine;bromide;hydrobromide is sourced from PubChem (CID 53320403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).