tert-butyl-oxido-[[5-oxo-5-[[(5S)-1,3,5-trimethyl-1,2,3,6-tetrahydroinden-5-yl]amino]pentyl]amino]sulfanium

C21H36N2O2S — CID 173489191

IUPACtert-butyl-oxido-[[5-oxo-5-[[(5S)-1,3,5-trimethyl-1,2,3,6-tetrahydroinden-5-yl]amino]pentyl]amino]sulfanium
SMILESCC1CC(C)C2=C[C@@](C)(NC(=O)CCCCN[S+]([O-])C(C)(C)C)CC=C21
InChIInChI=1S/C21H36N2O2S/c1-15-13-16(2)18-14-21(6,11-10-17(15)18)23-19(24)9-7-8-12-22-26(25)20(3,4)5/h10,14-16,22H,7-9,11-13H2,1-6H3,(H,23,24)/t15?,16?,21-,26?/m0/s1
InChIKeyYYRFZZFWDNUILP-NSICCPSZSA-N
MW380.60 g/mol
LogP4.02
Rot. Bonds7

About tert-butyl-oxido-[[5-oxo-5-[[(5S)-1,3,5-trimethyl-1,2,3,6-tetrahydroinden-5-yl]amino]pentyl]amino]sulfanium

tert-butyl-oxido-[[5-oxo-5-[[(5S)-1,3,5-trimethyl-1,2,3,6-tetrahydroinden-5-yl]amino]pentyl]amino]sulfanium (PubChem CID 173489191) has the molecular formula C21H36N2O2S and a molecular weight of 380.60 g/mol. Its IUPAC name is tert-butyl-oxido-[[5-oxo-5-[[(5S)-1,3,5-trimethyl-1,2,3,6-tetrahydroinden-5-yl]amino]pentyl]amino]sulfanium.

Molecular Properties

Compound Nametert-butyl-oxido-[[5-oxo-5-[[(5S)-1,3,5-trimethyl-1,2,3,6-tetrahydroinden-5-yl]amino]pentyl]amino]sulfanium
PubChem CID173489191
Molecular FormulaC21H36N2O2S
Molecular Weight380.60 g/mol
Exact Mass380.25
IUPAC Nametert-butyl-oxido-[[5-oxo-5-[[(5S)-1,3,5-trimethyl-1,2,3,6-tetrahydroinden-5-yl]amino]pentyl]amino]sulfanium
SMILESCC1CC(C)C2=C[C@@](C)(NC(=O)CCCCN[S+]([O-])C(C)(C)C)CC=C21
InChIInChI=1S/C21H36N2O2S/c1-15-13-16(2)18-14-21(6,11-10-17(15)18)23-19(24)9-7-8-12-22-26(25)20(3,4)5/h10,14-16,22H,7-9,11-13H2,1-6H3,(H,23,24)/t15?,16?,21-,26?/m0/s1
InChIKeyYYRFZZFWDNUILP-NSICCPSZSA-N
XLogP4.02
TPSA64.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-oxido-[[5-oxo-5-[[(5S)-1,3,5-trimethyl-1,2,3,6-tetrahydroinden-5-yl]amino]pentyl]amino]sulfanium?
The IUPAC name of tert-butyl-oxido-[[5-oxo-5-[[(5S)-1,3,5-trimethyl-1,2,3,6-tetrahydroinden-5-yl]amino]pentyl]amino]sulfanium (CID 173489191) is tert-butyl-oxido-[[5-oxo-5-[[(5S)-1,3,5-trimethyl-1,2,3,6-tetrahydroinden-5-yl]amino]pentyl]amino]sulfanium.
What is the SMILES notation for tert-butyl-oxido-[[5-oxo-5-[[(5S)-1,3,5-trimethyl-1,2,3,6-tetrahydroinden-5-yl]amino]pentyl]amino]sulfanium?
The canonical SMILES for tert-butyl-oxido-[[5-oxo-5-[[(5S)-1,3,5-trimethyl-1,2,3,6-tetrahydroinden-5-yl]amino]pentyl]amino]sulfanium is CC1CC(C)C2=C[C@@](C)(NC(=O)CCCCN[S+]([O-])C(C)(C)C)CC=C21.
What is the InChIKey of tert-butyl-oxido-[[5-oxo-5-[[(5S)-1,3,5-trimethyl-1,2,3,6-tetrahydroinden-5-yl]amino]pentyl]amino]sulfanium?
The InChIKey is YYRFZZFWDNUILP-NSICCPSZSA-N. The full InChI is InChI=1S/C21H36N2O2S/c1-15-13-16(2)18-14-21(6,11-10-17(15)18)23-19(24)9-7-8-12-22-26(25)20(3,4)5/h10,14-16,22H,7-9,11-13H2,1-6H3,(H,23,24)/t15?,16?,21-,26?/m0/s1.
What are the key properties of tert-butyl-oxido-[[5-oxo-5-[[(5S)-1,3,5-trimethyl-1,2,3,6-tetrahydroinden-5-yl]amino]pentyl]amino]sulfanium?
tert-butyl-oxido-[[5-oxo-5-[[(5S)-1,3,5-trimethyl-1,2,3,6-tetrahydroinden-5-yl]amino]pentyl]amino]sulfanium has a molecular weight of 380.60 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-oxido-[[5-oxo-5-[[(5S)-1,3,5-trimethyl-1,2,3,6-tetrahydroinden-5-yl]amino]pentyl]amino]sulfanium is sourced from PubChem (CID 173489191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).