[2-[[4-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]anilino]-4-oxobutyl]amino]-2-oxoethyl]-trimethylazanium chloride

C29H42ClN5O6 — CID 45484584

IUPAC[2-[[4-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]anilino]-4-oxobutyl]amino]-2-oxoethyl]-trimethylazanium chloride
SMILESCC(C)(Cc1ccc(NC(=O)CCCNC(=O)C[N+](C)(C)C)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2.[Cl-]
InChIInChI=1S/C29H41N5O6.ClH/c1-29(2,31-16-23(36)21-12-13-22(35)27-28(21)40-18-26(39)33-27)15-19-8-10-20(11-9-19)32-24(37)7-6-14-30-25(38)17-34(3,4)5;/h8-13,23,31,36H,6-7,14-18H2,1-5H3,(H3-,30,32,33,35,37,38,39);1H
InChIKeyJPJAGNMTMUEYOK-UHFFFAOYSA-N
MW592.14 g/mol
LogP-1.09
Rot. Bonds13

About [2-[[4-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]anilino]-4-oxobutyl]amino]-2-oxoethyl]-trimethylazanium chloride

[2-[[4-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]anilino]-4-oxobutyl]amino]-2-oxoethyl]-trimethylazanium chloride (PubChem CID 45484584) has the molecular formula C29H42ClN5O6 and a molecular weight of 592.14 g/mol. Its IUPAC name is [2-[[4-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]anilino]-4-oxobutyl]amino]-2-oxoethyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[2-[[4-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]anilino]-4-oxobutyl]amino]-2-oxoethyl]-trimethylazanium chloride
PubChem CID45484584
Molecular FormulaC29H42ClN5O6
Molecular Weight592.14 g/mol
Exact Mass591.28
IUPAC Name[2-[[4-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]anilino]-4-oxobutyl]amino]-2-oxoethyl]-trimethylazanium chloride
SMILESCC(C)(Cc1ccc(NC(=O)CCCNC(=O)C[N+](C)(C)C)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2.[Cl-]
InChIInChI=1S/C29H41N5O6.ClH/c1-29(2,31-16-23(36)21-12-13-22(35)27-28(21)40-18-26(39)33-27)15-19-8-10-20(11-9-19)32-24(37)7-6-14-30-25(38)17-34(3,4)5;/h8-13,23,31,36H,6-7,14-18H2,1-5H3,(H3-,30,32,33,35,37,38,39);1H
InChIKeyJPJAGNMTMUEYOK-UHFFFAOYSA-N
XLogP-1.09
TPSA149.02 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.14
LogP ≤ 5-1.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[[4-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]anilino]-4-oxobutyl]amino]-2-oxoethyl]-trimethylazanium chloride?
The IUPAC name of [2-[[4-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]anilino]-4-oxobutyl]amino]-2-oxoethyl]-trimethylazanium chloride (CID 45484584) is [2-[[4-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]anilino]-4-oxobutyl]amino]-2-oxoethyl]-trimethylazanium chloride.
What is the SMILES notation for [2-[[4-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]anilino]-4-oxobutyl]amino]-2-oxoethyl]-trimethylazanium chloride?
The canonical SMILES for [2-[[4-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]anilino]-4-oxobutyl]amino]-2-oxoethyl]-trimethylazanium chloride is CC(C)(Cc1ccc(NC(=O)CCCNC(=O)C[N+](C)(C)C)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2.[Cl-].
What is the InChIKey of [2-[[4-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]anilino]-4-oxobutyl]amino]-2-oxoethyl]-trimethylazanium chloride?
The InChIKey is JPJAGNMTMUEYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O6.ClH/c1-29(2,31-16-23(36)21-12-13-22(35)27-28(21)40-18-26(39)33-27)15-19-8-10-20(11-9-19)32-24(37)7-6-14-30-25(38)17-34(3,4)5;/h8-13,23,31,36H,6-7,14-18H2,1-5H3,(H3-,30,32,33,35,37,38,39);1H.
What are the key properties of [2-[[4-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]anilino]-4-oxobutyl]amino]-2-oxoethyl]-trimethylazanium chloride?
[2-[[4-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]anilino]-4-oxobutyl]amino]-2-oxoethyl]-trimethylazanium chloride has a molecular weight of 592.14 g/mol, XLogP of -1.09, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]anilino]-4-oxobutyl]amino]-2-oxoethyl]-trimethylazanium chloride is sourced from PubChem (CID 45484584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).