[2-[[1-(4-amino-4-oxo-3,3-diphenylbutyl)azepan-1-ium-1-yl]methyl]-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] dihydrogen phosphate

C35H49N3O6P+ — CID 59309571

IUPAC[2-[[1-(4-amino-4-oxo-3,3-diphenylbutyl)azepan-1-ium-1-yl]methyl]-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] dihydrogen phosphate
SMILESCC(C)(C)NCC(O)c1ccc(OP(=O)(O)O)c(C[N+]2(CCC(C(N)=O)(c3ccccc3)c3ccccc3)CCCCCC2)c1
InChIInChI=1S/C35H48N3O6P/c1-34(2,3)37-25-31(39)27-18-19-32(44-45(41,42)43)28(24-27)26-38(21-12-4-5-13-22-38)23-20-35(33(36)40,29-14-8-6-9-15-29)30-16-10-7-11-17-30/h6-11,14-19,24,31,37,39H,4-5,12-13,20-23,25-26H2,1-3H3,(H3-,36,40,41,42,43)/p+1
InChIKeyFJSKUYPHVQOFIH-UHFFFAOYSA-O
MW638.77 g/mol
LogP5.33
Rot. Bonds13

About [2-[[1-(4-amino-4-oxo-3,3-diphenylbutyl)azepan-1-ium-1-yl]methyl]-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] dihydrogen phosphate

[2-[[1-(4-amino-4-oxo-3,3-diphenylbutyl)azepan-1-ium-1-yl]methyl]-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] dihydrogen phosphate (PubChem CID 59309571) has the molecular formula C35H49N3O6P+ and a molecular weight of 638.77 g/mol. Its IUPAC name is [2-[[1-(4-amino-4-oxo-3,3-diphenylbutyl)azepan-1-ium-1-yl]methyl]-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[[1-(4-amino-4-oxo-3,3-diphenylbutyl)azepan-1-ium-1-yl]methyl]-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] dihydrogen phosphate
PubChem CID59309571
Molecular FormulaC35H49N3O6P+
Molecular Weight638.77 g/mol
Exact Mass638.34
IUPAC Name[2-[[1-(4-amino-4-oxo-3,3-diphenylbutyl)azepan-1-ium-1-yl]methyl]-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] dihydrogen phosphate
SMILESCC(C)(C)NCC(O)c1ccc(OP(=O)(O)O)c(C[N+]2(CCC(C(N)=O)(c3ccccc3)c3ccccc3)CCCCCC2)c1
InChIInChI=1S/C35H48N3O6P/c1-34(2,3)37-25-31(39)27-18-19-32(44-45(41,42)43)28(24-27)26-38(21-12-4-5-13-22-38)23-20-35(33(36)40,29-14-8-6-9-15-29)30-16-10-7-11-17-30/h6-11,14-19,24,31,37,39H,4-5,12-13,20-23,25-26H2,1-3H3,(H3-,36,40,41,42,43)/p+1
InChIKeyFJSKUYPHVQOFIH-UHFFFAOYSA-O
XLogP5.33
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 55.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[1-(4-amino-4-oxo-3,3-diphenylbutyl)azepan-1-ium-1-yl]methyl]-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] dihydrogen phosphate?
The IUPAC name of [2-[[1-(4-amino-4-oxo-3,3-diphenylbutyl)azepan-1-ium-1-yl]methyl]-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] dihydrogen phosphate (CID 59309571) is [2-[[1-(4-amino-4-oxo-3,3-diphenylbutyl)azepan-1-ium-1-yl]methyl]-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [2-[[1-(4-amino-4-oxo-3,3-diphenylbutyl)azepan-1-ium-1-yl]methyl]-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [2-[[1-(4-amino-4-oxo-3,3-diphenylbutyl)azepan-1-ium-1-yl]methyl]-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] dihydrogen phosphate is CC(C)(C)NCC(O)c1ccc(OP(=O)(O)O)c(C[N+]2(CCC(C(N)=O)(c3ccccc3)c3ccccc3)CCCCCC2)c1.
What is the InChIKey of [2-[[1-(4-amino-4-oxo-3,3-diphenylbutyl)azepan-1-ium-1-yl]methyl]-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] dihydrogen phosphate?
The InChIKey is FJSKUYPHVQOFIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H48N3O6P/c1-34(2,3)37-25-31(39)27-18-19-32(44-45(41,42)43)28(24-27)26-38(21-12-4-5-13-22-38)23-20-35(33(36)40,29-14-8-6-9-15-29)30-16-10-7-11-17-30/h6-11,14-19,24,31,37,39H,4-5,12-13,20-23,25-26H2,1-3H3,(H3-,36,40,41,42,43)/p+1.
What are the key properties of [2-[[1-(4-amino-4-oxo-3,3-diphenylbutyl)azepan-1-ium-1-yl]methyl]-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] dihydrogen phosphate?
[2-[[1-(4-amino-4-oxo-3,3-diphenylbutyl)azepan-1-ium-1-yl]methyl]-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] dihydrogen phosphate has a molecular weight of 638.77 g/mol, XLogP of 5.33, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(4-amino-4-oxo-3,3-diphenylbutyl)azepan-1-ium-1-yl]methyl]-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 59309571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).