N,N'-ditert-butyl-2-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-3-[(E)-[tert-butyl(oxido)azaniumylidene]methyl]-2,3-bis(tert-butylsulfonyl)butane-1,4-diimine oxide

C30H58N4O8S2 — CID 45045163

IUPACN,N'-ditert-butyl-2-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-3-[(E)-[tert-butyl(oxido)azaniumylidene]methyl]-2,3-bis(tert-butylsulfonyl)butane-1,4-diimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/C(/C=[N+](\[O-])C(C)(C)C)(C(/C=[N+](\[O-])C(C)(C)C)(/C=[N+](/[O-])C(C)(C)C)S(=O)(=O)C(C)(C)C)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C30H58N4O8S2/c1-23(2,3)31(35)19-29(20-32(36)24(4,5)6,43(39,40)27(13,14)15)30(21-33(37)25(7,8)9,22-34(38)26(10,11)12)44(41,42)28(16,17)18/h19-22H,1-18H3/b31-19-,32-20-,33-21-,34-22+
InChIKeyUJOBZMKOYCQKID-SZMVXODUSA-N
MW666.95 g/mol
LogP4.41
Rot. Bonds7

About N,N'-ditert-butyl-2-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-3-[(E)-[tert-butyl(oxido)azaniumylidene]methyl]-2,3-bis(tert-butylsulfonyl)butane-1,4-diimine oxide

N,N'-ditert-butyl-2-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-3-[(E)-[tert-butyl(oxido)azaniumylidene]methyl]-2,3-bis(tert-butylsulfonyl)butane-1,4-diimine oxide (PubChem CID 45045163) has the molecular formula C30H58N4O8S2 and a molecular weight of 666.95 g/mol. Its IUPAC name is N,N'-ditert-butyl-2-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-3-[(E)-[tert-butyl(oxido)azaniumylidene]methyl]-2,3-bis(tert-butylsulfonyl)butane-1,4-diimine oxide.

Molecular Properties

Compound NameN,N'-ditert-butyl-2-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-3-[(E)-[tert-butyl(oxido)azaniumylidene]methyl]-2,3-bis(tert-butylsulfonyl)butane-1,4-diimine oxide
PubChem CID45045163
Molecular FormulaC30H58N4O8S2
Molecular Weight666.95 g/mol
Exact Mass666.37
IUPAC NameN,N'-ditert-butyl-2-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-3-[(E)-[tert-butyl(oxido)azaniumylidene]methyl]-2,3-bis(tert-butylsulfonyl)butane-1,4-diimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/C(/C=[N+](\[O-])C(C)(C)C)(C(/C=[N+](\[O-])C(C)(C)C)(/C=[N+](/[O-])C(C)(C)C)S(=O)(=O)C(C)(C)C)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C30H58N4O8S2/c1-23(2,3)31(35)19-29(20-32(36)24(4,5)6,43(39,40)27(13,14)15)30(21-33(37)25(7,8)9,22-34(38)26(10,11)12)44(41,42)28(16,17)18/h19-22H,1-18H3/b31-19-,32-20-,33-21-,34-22+
InChIKeyUJOBZMKOYCQKID-SZMVXODUSA-N
XLogP4.41
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.95
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2,2-dimethylpropan-1-imine oxide
CID 12555481
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CID 57369857
CID 57369857
2-tert-butylsulfinyl-2-methylpropane;2-tert-butylsulfonyl-2-methylpropane;N,N-ditert-butylhydroxylamine
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N-tert-butyl-1-(2,3,5-trideuterio-4,6-disulfophenyl)methanimine oxide
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2,2-dimethylpropane trinitrate
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N-tert-butyl-2-tert-butylsulfonyl-5-phenylpent-4-yn-1-imine oxide
CID 14436565
N-tert-butyl-1-(6,8-disulfo-2,3-dihydro-1,4-benzodioxin-5-yl)methanimine oxide
CID 87854006
disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate
CID 75572720
2-tert-butylsulfinyl-2-methylpropane;2-tert-butylsulfonyl-2-methylpropane;methane
CID 161376368
N-tert-butyl-1-[3-(4-methylpiperazin-1-yl)sulfonyl-4-pyridinyl]methanimine oxide
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N-tert-butyl-1-(4-fluoro-2,6-disulfo-3-pyridinyl)methanimine oxide
CID 89322405

Frequently Asked Questions

What is the IUPAC name of N,N'-ditert-butyl-2-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-3-[(E)-[tert-butyl(oxido)azaniumylidene]methyl]-2,3-bis(tert-butylsulfonyl)butane-1,4-diimine oxide?
The IUPAC name of N,N'-ditert-butyl-2-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-3-[(E)-[tert-butyl(oxido)azaniumylidene]methyl]-2,3-bis(tert-butylsulfonyl)butane-1,4-diimine oxide (CID 45045163) is N,N'-ditert-butyl-2-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-3-[(E)-[tert-butyl(oxido)azaniumylidene]methyl]-2,3-bis(tert-butylsulfonyl)butane-1,4-diimine oxide.
What is the SMILES notation for N,N'-ditert-butyl-2-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-3-[(E)-[tert-butyl(oxido)azaniumylidene]methyl]-2,3-bis(tert-butylsulfonyl)butane-1,4-diimine oxide?
The canonical SMILES for N,N'-ditert-butyl-2-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-3-[(E)-[tert-butyl(oxido)azaniumylidene]methyl]-2,3-bis(tert-butylsulfonyl)butane-1,4-diimine oxide is CC(C)(C)/[N+]([O-])=C/C(/C=[N+](\[O-])C(C)(C)C)(C(/C=[N+](\[O-])C(C)(C)C)(/C=[N+](/[O-])C(C)(C)C)S(=O)(=O)C(C)(C)C)S(=O)(=O)C(C)(C)C.
What is the InChIKey of N,N'-ditert-butyl-2-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-3-[(E)-[tert-butyl(oxido)azaniumylidene]methyl]-2,3-bis(tert-butylsulfonyl)butane-1,4-diimine oxide?
The InChIKey is UJOBZMKOYCQKID-SZMVXODUSA-N. The full InChI is InChI=1S/C30H58N4O8S2/c1-23(2,3)31(35)19-29(20-32(36)24(4,5)6,43(39,40)27(13,14)15)30(21-33(37)25(7,8)9,22-34(38)26(10,11)12)44(41,42)28(16,17)18/h19-22H,1-18H3/b31-19-,32-20-,33-21-,34-22+.
What are the key properties of N,N'-ditert-butyl-2-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-3-[(E)-[tert-butyl(oxido)azaniumylidene]methyl]-2,3-bis(tert-butylsulfonyl)butane-1,4-diimine oxide?
N,N'-ditert-butyl-2-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-3-[(E)-[tert-butyl(oxido)azaniumylidene]methyl]-2,3-bis(tert-butylsulfonyl)butane-1,4-diimine oxide has a molecular weight of 666.95 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-ditert-butyl-2-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-3-[(E)-[tert-butyl(oxido)azaniumylidene]methyl]-2,3-bis(tert-butylsulfonyl)butane-1,4-diimine oxide is sourced from PubChem (CID 45045163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).