trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium

C23H36N3O9S+ — CID 169316332

IUPACtrimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium
SMILESCC(C)(COC(=O)/C=C/C(=O)OCC[N+](C)(C)C)[C@H]1OC(=O)CC(=O)SCCNC(=O)CCNC1=O
InChIInChI=1S/C23H35N3O9S/c1-23(2,15-34-18(29)7-6-17(28)33-12-11-26(3,4)5)21-22(32)25-9-8-16(27)24-10-13-36-20(31)14-19(30)35-21/h6-7,21H,8-15H2,1-5H3,(H-,24,25,27,32)/p+1/b7-6+/t21-/m0/s1
InChIKeyPGVOJRJBVNHSCK-BXKJMJEDSA-O
MW530.62 g/mol
LogP-0.44
Rot. Bonds8

About trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium

trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium (PubChem CID 169316332) has the molecular formula C23H36N3O9S+ and a molecular weight of 530.62 g/mol. Its IUPAC name is trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium
PubChem CID169316332
Molecular FormulaC23H36N3O9S+
Molecular Weight530.62 g/mol
Exact Mass530.22
IUPAC Nametrimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium
SMILESCC(C)(COC(=O)/C=C/C(=O)OCC[N+](C)(C)C)[C@H]1OC(=O)CC(=O)SCCNC(=O)CCNC1=O
InChIInChI=1S/C23H35N3O9S/c1-23(2,15-34-18(29)7-6-17(28)33-12-11-26(3,4)5)21-22(32)25-9-8-16(27)24-10-13-36-20(31)14-19(30)35-21/h6-7,21H,8-15H2,1-5H3,(H-,24,25,27,32)/p+1/b7-6+/t21-/m0/s1
InChIKeyPGVOJRJBVNHSCK-BXKJMJEDSA-O
XLogP-0.44
TPSA154.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium?
The IUPAC name of trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium (CID 169316332) is trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium.
What is the SMILES notation for trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium?
The canonical SMILES for trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium is CC(C)(COC(=O)/C=C/C(=O)OCC[N+](C)(C)C)[C@H]1OC(=O)CC(=O)SCCNC(=O)CCNC1=O.
What is the InChIKey of trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium?
The InChIKey is PGVOJRJBVNHSCK-BXKJMJEDSA-O. The full InChI is InChI=1S/C23H35N3O9S/c1-23(2,15-34-18(29)7-6-17(28)33-12-11-26(3,4)5)21-22(32)25-9-8-16(27)24-10-13-36-20(31)14-19(30)35-21/h6-7,21H,8-15H2,1-5H3,(H-,24,25,27,32)/p+1/b7-6+/t21-/m0/s1.
What are the key properties of trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium?
trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium has a molecular weight of 530.62 g/mol, XLogP of -0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium is sourced from PubChem (CID 169316332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).