benzyl-[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-dimethylazanium diiodide

C28H38I2N2O4 — CID 44578512

IUPACbenzyl-[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-dimethylazanium diiodide
SMILESC[N+](C)(C)c1cc(O)cc(OCCCCOc2cc(O)cc([N+](C)(C)Cc3ccccc3)c2)c1.[I-].[I-]
InChIInChI=1S/C28H36N2O4.2HI/c1-29(2,3)23-15-25(31)19-27(17-23)33-13-9-10-14-34-28-18-24(16-26(32)20-28)30(4,5)21-22-11-7-6-8-12-22;;/h6-8,11-12,15-20H,9-10,13-14,21H2,1-5H3;2*1H
InChIKeyDORRWDNLISWQKF-UHFFFAOYSA-N
MW720.43 g/mol
LogP-0.69
Rot. Bonds11

About benzyl-[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-dimethylazanium diiodide

benzyl-[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-dimethylazanium diiodide (PubChem CID 44578512) has the molecular formula C28H38I2N2O4 and a molecular weight of 720.43 g/mol. Its IUPAC name is benzyl-[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-dimethylazanium diiodide.

Molecular Properties

Compound Namebenzyl-[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-dimethylazanium diiodide
PubChem CID44578512
Molecular FormulaC28H38I2N2O4
Molecular Weight720.43 g/mol
Exact Mass720.09
IUPAC Namebenzyl-[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-dimethylazanium diiodide
SMILESC[N+](C)(C)c1cc(O)cc(OCCCCOc2cc(O)cc([N+](C)(C)Cc3ccccc3)c2)c1.[I-].[I-]
InChIInChI=1S/C28H36N2O4.2HI/c1-29(2,3)23-15-25(31)19-27(17-23)33-13-9-10-14-34-28-18-24(16-26(32)20-28)30(4,5)21-22-11-7-6-8-12-22;;/h6-8,11-12,15-20H,9-10,13-14,21H2,1-5H3;2*1H
InChIKeyDORRWDNLISWQKF-UHFFFAOYSA-N
XLogP-0.69
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.43
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-dimethylazanium diiodide?
The IUPAC name of benzyl-[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-dimethylazanium diiodide (CID 44578512) is benzyl-[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-dimethylazanium diiodide.
What is the SMILES notation for benzyl-[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-dimethylazanium diiodide?
The canonical SMILES for benzyl-[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-dimethylazanium diiodide is C[N+](C)(C)c1cc(O)cc(OCCCCOc2cc(O)cc([N+](C)(C)Cc3ccccc3)c2)c1.[I-].[I-].
What is the InChIKey of benzyl-[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-dimethylazanium diiodide?
The InChIKey is DORRWDNLISWQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4.2HI/c1-29(2,3)23-15-25(31)19-27(17-23)33-13-9-10-14-34-28-18-24(16-26(32)20-28)30(4,5)21-22-11-7-6-8-12-22;;/h6-8,11-12,15-20H,9-10,13-14,21H2,1-5H3;2*1H.
What are the key properties of benzyl-[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-dimethylazanium diiodide?
benzyl-[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-dimethylazanium diiodide has a molecular weight of 720.43 g/mol, XLogP of -0.69, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-dimethylazanium diiodide is sourced from PubChem (CID 44578512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).