2-[(E)-4-[[(15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-15-yl]oxy]-4-oxobut-2-enoyl]oxyethyl-trimethylazanium

C24H38N3O9S+ — CID 169316356

IUPAC2-[(E)-4-[[(15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-15-yl]oxy]-4-oxobut-2-enoyl]oxyethyl-trimethylazanium
SMILESCC1(C)COC(=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H]1OC(=O)/C=C/C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C24H37N3O9S/c1-24(2)16-35-19(30)8-9-21(32)37-15-12-25-17(28)10-11-26-23(33)22(24)36-20(31)7-6-18(29)34-14-13-27(3,4)5/h6-7,22H,8-16H2,1-5H3,(H-,25,26,28,33)/p+1/b7-6+/t22-/m0/s1
InChIKeyOEQHTEOTDLKEFK-WMWRJIBUSA-O
MW544.65 g/mol
LogP-0.05
Rot. Bonds6

About 2-[(E)-4-[[(15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-15-yl]oxy]-4-oxobut-2-enoyl]oxyethyl-trimethylazanium

2-[(E)-4-[[(15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-15-yl]oxy]-4-oxobut-2-enoyl]oxyethyl-trimethylazanium (PubChem CID 169316356) has the molecular formula C24H38N3O9S+ and a molecular weight of 544.65 g/mol. Its IUPAC name is 2-[(E)-4-[[(15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-15-yl]oxy]-4-oxobut-2-enoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(E)-4-[[(15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-15-yl]oxy]-4-oxobut-2-enoyl]oxyethyl-trimethylazanium
PubChem CID169316356
Molecular FormulaC24H38N3O9S+
Molecular Weight544.65 g/mol
Exact Mass544.23
IUPAC Name2-[(E)-4-[[(15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-15-yl]oxy]-4-oxobut-2-enoyl]oxyethyl-trimethylazanium
SMILESCC1(C)COC(=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H]1OC(=O)/C=C/C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C24H37N3O9S/c1-24(2)16-35-19(30)8-9-21(32)37-15-12-25-17(28)10-11-26-23(33)22(24)36-20(31)7-6-18(29)34-14-13-27(3,4)5/h6-7,22H,8-16H2,1-5H3,(H-,25,26,28,33)/p+1/b7-6+/t22-/m0/s1
InChIKeyOEQHTEOTDLKEFK-WMWRJIBUSA-O
XLogP-0.05
TPSA154.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-[[(15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-15-yl]oxy]-4-oxobut-2-enoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(E)-4-[[(15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-15-yl]oxy]-4-oxobut-2-enoyl]oxyethyl-trimethylazanium (CID 169316356) is 2-[(E)-4-[[(15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-15-yl]oxy]-4-oxobut-2-enoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(E)-4-[[(15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-15-yl]oxy]-4-oxobut-2-enoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(E)-4-[[(15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-15-yl]oxy]-4-oxobut-2-enoyl]oxyethyl-trimethylazanium is CC1(C)COC(=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H]1OC(=O)/C=C/C(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[(E)-4-[[(15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-15-yl]oxy]-4-oxobut-2-enoyl]oxyethyl-trimethylazanium?
The InChIKey is OEQHTEOTDLKEFK-WMWRJIBUSA-O. The full InChI is InChI=1S/C24H37N3O9S/c1-24(2)16-35-19(30)8-9-21(32)37-15-12-25-17(28)10-11-26-23(33)22(24)36-20(31)7-6-18(29)34-14-13-27(3,4)5/h6-7,22H,8-16H2,1-5H3,(H-,25,26,28,33)/p+1/b7-6+/t22-/m0/s1.
What are the key properties of 2-[(E)-4-[[(15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-15-yl]oxy]-4-oxobut-2-enoyl]oxyethyl-trimethylazanium?
2-[(E)-4-[[(15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-15-yl]oxy]-4-oxobut-2-enoyl]oxyethyl-trimethylazanium has a molecular weight of 544.65 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-[[(15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-15-yl]oxy]-4-oxobut-2-enoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 169316356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).