(2-adamantylideneamino) 4-ethenylbenzenesulfonate;N-(2-adamantylidene)hydroxylamine

C28H36N2O4S — CID 161277517

IUPAC(2-adamantylideneamino) 4-ethenylbenzenesulfonate;N-(2-adamantylidene)hydroxylamine
SMILESC=Cc1ccc(S(=O)(=O)ON=C2C3CC4CC(C3)CC2C4)cc1.ON=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H21NO3S.C10H15NO/c1-2-12-3-5-17(6-4-12)23(20,21)22-19-18-15-8-13-7-14(10-15)11-16(18)9-13;12-11-10-8-2-6-1-7(4-8)5-9(10)3-6/h2-6,13-16H,1,7-11H2;6-9,12H,1-5H2/b19-18-;11-10-
InChIKeyVEQDYNODXAPGPK-DWLBEOTPSA-N
MW496.67 g/mol
LogP6.12
Rot. Bonds4

About (2-adamantylideneamino) 4-ethenylbenzenesulfonate;N-(2-adamantylidene)hydroxylamine

(2-adamantylideneamino) 4-ethenylbenzenesulfonate;N-(2-adamantylidene)hydroxylamine (PubChem CID 161277517) has the molecular formula C28H36N2O4S and a molecular weight of 496.67 g/mol. Its IUPAC name is (2-adamantylideneamino) 4-ethenylbenzenesulfonate;N-(2-adamantylidene)hydroxylamine.

Molecular Properties

Compound Name(2-adamantylideneamino) 4-ethenylbenzenesulfonate;N-(2-adamantylidene)hydroxylamine
PubChem CID161277517
Molecular FormulaC28H36N2O4S
Molecular Weight496.67 g/mol
Exact Mass496.24
IUPAC Name(2-adamantylideneamino) 4-ethenylbenzenesulfonate;N-(2-adamantylidene)hydroxylamine
SMILESC=Cc1ccc(S(=O)(=O)ON=C2C3CC4CC(C3)CC2C4)cc1.ON=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H21NO3S.C10H15NO/c1-2-12-3-5-17(6-4-12)23(20,21)22-19-18-15-8-13-7-14(10-15)11-16(18)9-13;12-11-10-8-2-6-1-7(4-8)5-9(10)3-6/h2-6,13-16H,1,7-11H2;6-9,12H,1-5H2/b19-18-;11-10-
InChIKeyVEQDYNODXAPGPK-DWLBEOTPSA-N
XLogP6.12
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-adamantylideneamino) 4-ethenylbenzenesulfonate;N-(2-adamantylidene)hydroxylamine?
The IUPAC name of (2-adamantylideneamino) 4-ethenylbenzenesulfonate;N-(2-adamantylidene)hydroxylamine (CID 161277517) is (2-adamantylideneamino) 4-ethenylbenzenesulfonate;N-(2-adamantylidene)hydroxylamine.
What is the SMILES notation for (2-adamantylideneamino) 4-ethenylbenzenesulfonate;N-(2-adamantylidene)hydroxylamine?
The canonical SMILES for (2-adamantylideneamino) 4-ethenylbenzenesulfonate;N-(2-adamantylidene)hydroxylamine is C=Cc1ccc(S(=O)(=O)ON=C2C3CC4CC(C3)CC2C4)cc1.ON=C1C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-adamantylideneamino) 4-ethenylbenzenesulfonate;N-(2-adamantylidene)hydroxylamine?
The InChIKey is VEQDYNODXAPGPK-DWLBEOTPSA-N. The full InChI is InChI=1S/C18H21NO3S.C10H15NO/c1-2-12-3-5-17(6-4-12)23(20,21)22-19-18-15-8-13-7-14(10-15)11-16(18)9-13;12-11-10-8-2-6-1-7(4-8)5-9(10)3-6/h2-6,13-16H,1,7-11H2;6-9,12H,1-5H2/b19-18-;11-10-.
What are the key properties of (2-adamantylideneamino) 4-ethenylbenzenesulfonate;N-(2-adamantylidene)hydroxylamine?
(2-adamantylideneamino) 4-ethenylbenzenesulfonate;N-(2-adamantylidene)hydroxylamine has a molecular weight of 496.67 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-adamantylideneamino) 4-ethenylbenzenesulfonate;N-(2-adamantylidene)hydroxylamine is sourced from PubChem (CID 161277517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).