benzyl-ethyl-bis[(4-methyl-2-phenoxypentan-2-yl)oxy]azanium chloride

C33H46ClNO4 — CID 88810453

IUPACbenzyl-ethyl-bis[(4-methyl-2-phenoxypentan-2-yl)oxy]azanium chloride
SMILESCC[N+](Cc1ccccc1)(OC(C)(CC(C)C)Oc1ccccc1)OC(C)(CC(C)C)Oc1ccccc1.[Cl-]
InChIInChI=1S/C33H46NO4.ClH/c1-8-34(26-29-18-12-9-13-19-29,37-32(6,24-27(2)3)35-30-20-14-10-15-21-30)38-33(7,25-28(4)5)36-31-22-16-11-17-23-31;/h9-23,27-28H,8,24-26H2,1-7H3;1H/q+1;/p-1
InChIKeyREWLESWBJKNBAO-UHFFFAOYSA-M
MW556.19 g/mol
LogP5.57
Rot. Bonds15

About benzyl-ethyl-bis[(4-methyl-2-phenoxypentan-2-yl)oxy]azanium chloride

benzyl-ethyl-bis[(4-methyl-2-phenoxypentan-2-yl)oxy]azanium chloride (PubChem CID 88810453) has the molecular formula C33H46ClNO4 and a molecular weight of 556.19 g/mol. Its IUPAC name is benzyl-ethyl-bis[(4-methyl-2-phenoxypentan-2-yl)oxy]azanium chloride.

Molecular Properties

Compound Namebenzyl-ethyl-bis[(4-methyl-2-phenoxypentan-2-yl)oxy]azanium chloride
PubChem CID88810453
Molecular FormulaC33H46ClNO4
Molecular Weight556.19 g/mol
Exact Mass555.31
IUPAC Namebenzyl-ethyl-bis[(4-methyl-2-phenoxypentan-2-yl)oxy]azanium chloride
SMILESCC[N+](Cc1ccccc1)(OC(C)(CC(C)C)Oc1ccccc1)OC(C)(CC(C)C)Oc1ccccc1.[Cl-]
InChIInChI=1S/C33H46NO4.ClH/c1-8-34(26-29-18-12-9-13-19-29,37-32(6,24-27(2)3)35-30-20-14-10-15-21-30)38-33(7,25-28(4)5)36-31-22-16-11-17-23-31;/h9-23,27-28H,8,24-26H2,1-7H3;1H/q+1;/p-1
InChIKeyREWLESWBJKNBAO-UHFFFAOYSA-M
XLogP5.57
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.19
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-ethyl-bis[(4-methyl-2-phenoxypentan-2-yl)oxy]azanium chloride?
The IUPAC name of benzyl-ethyl-bis[(4-methyl-2-phenoxypentan-2-yl)oxy]azanium chloride (CID 88810453) is benzyl-ethyl-bis[(4-methyl-2-phenoxypentan-2-yl)oxy]azanium chloride.
What is the SMILES notation for benzyl-ethyl-bis[(4-methyl-2-phenoxypentan-2-yl)oxy]azanium chloride?
The canonical SMILES for benzyl-ethyl-bis[(4-methyl-2-phenoxypentan-2-yl)oxy]azanium chloride is CC[N+](Cc1ccccc1)(OC(C)(CC(C)C)Oc1ccccc1)OC(C)(CC(C)C)Oc1ccccc1.[Cl-].
What is the InChIKey of benzyl-ethyl-bis[(4-methyl-2-phenoxypentan-2-yl)oxy]azanium chloride?
The InChIKey is REWLESWBJKNBAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H46NO4.ClH/c1-8-34(26-29-18-12-9-13-19-29,37-32(6,24-27(2)3)35-30-20-14-10-15-21-30)38-33(7,25-28(4)5)36-31-22-16-11-17-23-31;/h9-23,27-28H,8,24-26H2,1-7H3;1H/q+1;/p-1.
What are the key properties of benzyl-ethyl-bis[(4-methyl-2-phenoxypentan-2-yl)oxy]azanium chloride?
benzyl-ethyl-bis[(4-methyl-2-phenoxypentan-2-yl)oxy]azanium chloride has a molecular weight of 556.19 g/mol, XLogP of 5.57, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-ethyl-bis[(4-methyl-2-phenoxypentan-2-yl)oxy]azanium chloride is sourced from PubChem (CID 88810453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).