(3S)-1,5-ditert-butyl-7-methylidene-1,5-diazocan-1-ium-3-ol iodide

C15H31IN2O — CID 139065050

IUPAC(3S)-1,5-ditert-butyl-7-methylidene-1,5-diazocan-1-ium-3-ol iodide
SMILESC=C1CN(C(C)(C)C)C[C@H](O)C[NH+](C(C)(C)C)C1.[I-]
InChIInChI=1S/C15H30N2O.HI/c1-12-8-16(14(2,3)4)10-13(18)11-17(9-12)15(5,6)7;/h13,18H,1,8-11H2,2-7H3;1H
InChIKeyISEMFGYUZNPYAF-UHFFFAOYSA-N
MW382.33 g/mol
LogP-2.30
Rot. Bonds

About (3S)-1,5-ditert-butyl-7-methylidene-1,5-diazocan-1-ium-3-ol iodide

(3S)-1,5-ditert-butyl-7-methylidene-1,5-diazocan-1-ium-3-ol iodide (PubChem CID 139065050) has the molecular formula C15H31IN2O and a molecular weight of 382.33 g/mol. Its IUPAC name is (3S)-1,5-ditert-butyl-7-methylidene-1,5-diazocan-1-ium-3-ol iodide.

Molecular Properties

Compound Name(3S)-1,5-ditert-butyl-7-methylidene-1,5-diazocan-1-ium-3-ol iodide
PubChem CID139065050
Molecular FormulaC15H31IN2O
Molecular Weight382.33 g/mol
Exact Mass382.15
IUPAC Name(3S)-1,5-ditert-butyl-7-methylidene-1,5-diazocan-1-ium-3-ol iodide
SMILESC=C1CN(C(C)(C)C)C[C@H](O)C[NH+](C(C)(C)C)C1.[I-]
InChIInChI=1S/C15H30N2O.HI/c1-12-8-16(14(2,3)4)10-13(18)11-17(9-12)15(5,6)7;/h13,18H,1,8-11H2,2-7H3;1H
InChIKeyISEMFGYUZNPYAF-UHFFFAOYSA-N
XLogP-2.30
TPSA27.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 5-2.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,5-ditert-butyl-7-methylidene-1,5-diazocan-1-ium-3-ol iodide?
The IUPAC name of (3S)-1,5-ditert-butyl-7-methylidene-1,5-diazocan-1-ium-3-ol iodide (CID 139065050) is (3S)-1,5-ditert-butyl-7-methylidene-1,5-diazocan-1-ium-3-ol iodide.
What is the SMILES notation for (3S)-1,5-ditert-butyl-7-methylidene-1,5-diazocan-1-ium-3-ol iodide?
The canonical SMILES for (3S)-1,5-ditert-butyl-7-methylidene-1,5-diazocan-1-ium-3-ol iodide is C=C1CN(C(C)(C)C)C[C@H](O)C[NH+](C(C)(C)C)C1.[I-].
What is the InChIKey of (3S)-1,5-ditert-butyl-7-methylidene-1,5-diazocan-1-ium-3-ol iodide?
The InChIKey is ISEMFGYUZNPYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O.HI/c1-12-8-16(14(2,3)4)10-13(18)11-17(9-12)15(5,6)7;/h13,18H,1,8-11H2,2-7H3;1H.
What are the key properties of (3S)-1,5-ditert-butyl-7-methylidene-1,5-diazocan-1-ium-3-ol iodide?
(3S)-1,5-ditert-butyl-7-methylidene-1,5-diazocan-1-ium-3-ol iodide has a molecular weight of 382.33 g/mol, XLogP of -2.30, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,5-ditert-butyl-7-methylidene-1,5-diazocan-1-ium-3-ol iodide is sourced from PubChem (CID 139065050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).