(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;sulfuric acid

C15H28N2O4S — CID 23616742

IUPAC(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;sulfuric acid
SMILESC1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1.O=S(=O)(O)O
InChIInChI=1S/C15H26N2.H2O4S/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;1-5(2,3)4/h12-15H,1-11H2;(H2,1,2,3,4)/t12-,13-,14-,15+;/m0./s1
InChIKeyFCEHFCFHANDXMB-UMEYXWOPSA-N
MW332.47 g/mol
LogP1.69
Rot. Bonds

About (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;sulfuric acid

(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;sulfuric acid (PubChem CID 23616742) has the molecular formula C15H28N2O4S and a molecular weight of 332.47 g/mol. Its IUPAC name is (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;sulfuric acid.

Molecular Properties

Compound Name(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;sulfuric acid
PubChem CID23616742
Molecular FormulaC15H28N2O4S
Molecular Weight332.47 g/mol
Exact Mass332.18
IUPAC Name(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;sulfuric acid
SMILESC1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1.O=S(=O)(O)O
InChIInChI=1S/C15H26N2.H2O4S/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;1-5(2,3)4/h12-15H,1-11H2;(H2,1,2,3,4)/t12-,13-,14-,15+;/m0./s1
InChIKeyFCEHFCFHANDXMB-UMEYXWOPSA-N
XLogP1.69
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;sulfuric acid?
The IUPAC name of (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;sulfuric acid (CID 23616742) is (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;sulfuric acid.
What is the SMILES notation for (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;sulfuric acid?
The canonical SMILES for (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;sulfuric acid is C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1.O=S(=O)(O)O.
What is the InChIKey of (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;sulfuric acid?
The InChIKey is FCEHFCFHANDXMB-UMEYXWOPSA-N. The full InChI is InChI=1S/C15H26N2.H2O4S/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;1-5(2,3)4/h12-15H,1-11H2;(H2,1,2,3,4)/t12-,13-,14-,15+;/m0./s1.
What are the key properties of (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;sulfuric acid?
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;sulfuric acid has a molecular weight of 332.47 g/mol, XLogP of 1.69, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;sulfuric acid is sourced from PubChem (CID 23616742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).