tributyl-[1-[[(2S,5R)-2-(cyclohexyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]butyl]azanium

C29H55N4O6S+ — CID 141453444

IUPACtributyl-[1-[[(2S,5R)-2-(cyclohexyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]butyl]azanium
SMILESCCCC[N+](CCCC)(CCCC)C(CCC)S(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NOC1CCCCC1
InChIInChI=1S/C29H54N4O6S/c1-5-9-20-33(21-10-6-2,22-11-7-3)27(15-8-4)40(36,37)39-32-24-18-19-26(31(23-24)29(32)35)28(34)30-38-25-16-13-12-14-17-25/h24-27H,5-23H2,1-4H3/p+1/t24-,26+,27?/m1/s1
InChIKeyQBYRPMIROAHSFH-MFHGLKJTSA-O
MW587.85 g/mol
LogP5.24
Rot. Bonds18

About tributyl-[1-[[(2S,5R)-2-(cyclohexyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]butyl]azanium

tributyl-[1-[[(2S,5R)-2-(cyclohexyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]butyl]azanium (PubChem CID 141453444) has the molecular formula C29H55N4O6S+ and a molecular weight of 587.85 g/mol. Its IUPAC name is tributyl-[1-[[(2S,5R)-2-(cyclohexyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]butyl]azanium.

Molecular Properties

Compound Nametributyl-[1-[[(2S,5R)-2-(cyclohexyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]butyl]azanium
PubChem CID141453444
Molecular FormulaC29H55N4O6S+
Molecular Weight587.85 g/mol
Exact Mass587.38
IUPAC Nametributyl-[1-[[(2S,5R)-2-(cyclohexyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]butyl]azanium
SMILESCCCC[N+](CCCC)(CCCC)C(CCC)S(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NOC1CCCCC1
InChIInChI=1S/C29H54N4O6S/c1-5-9-20-33(21-10-6-2,22-11-7-3)27(15-8-4)40(36,37)39-32-24-18-19-26(31(23-24)29(32)35)28(34)30-38-25-16-13-12-14-17-25/h24-27H,5-23H2,1-4H3/p+1/t24-,26+,27?/m1/s1
InChIKeyQBYRPMIROAHSFH-MFHGLKJTSA-O
XLogP5.24
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.85
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 tributyl-[1-[[(2S,5R)-2-(cyclohexyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]butyl]azanium?
The IUPAC name of tributyl-[1-[[(2S,5R)-2-(cyclohexyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]butyl]azanium (CID 141453444) is tributyl-[1-[[(2S,5R)-2-(cyclohexyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]butyl]azanium.
What is the SMILES notation for tributyl-[1-[[(2S,5R)-2-(cyclohexyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]butyl]azanium?
The canonical SMILES for tributyl-[1-[[(2S,5R)-2-(cyclohexyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]butyl]azanium is CCCC[N+](CCCC)(CCCC)C(CCC)S(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NOC1CCCCC1.
What is the InChIKey of tributyl-[1-[[(2S,5R)-2-(cyclohexyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]butyl]azanium?
The InChIKey is QBYRPMIROAHSFH-MFHGLKJTSA-O. The full InChI is InChI=1S/C29H54N4O6S/c1-5-9-20-33(21-10-6-2,22-11-7-3)27(15-8-4)40(36,37)39-32-24-18-19-26(31(23-24)29(32)35)28(34)30-38-25-16-13-12-14-17-25/h24-27H,5-23H2,1-4H3/p+1/t24-,26+,27?/m1/s1.
What are the key properties of tributyl-[1-[[(2S,5R)-2-(cyclohexyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]butyl]azanium?
tributyl-[1-[[(2S,5R)-2-(cyclohexyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]butyl]azanium has a molecular weight of 587.85 g/mol, XLogP of 5.24, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[1-[[(2S,5R)-2-(cyclohexyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]butyl]azanium is sourced from PubChem (CID 141453444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).