(3S,4R)-1-azido-2,3,4-trimethylhexane

C9H19N3 — CID 59105119

IUPAC(3S,4R)-1-azido-2,3,4-trimethylhexane
SMILESCC[C@@H](C)[C@H](C)C(C)CN=[N+]=[N-]
InChIInChI=1S/C9H19N3/c1-5-7(2)9(4)8(3)6-11-12-10/h7-9H,5-6H2,1-4H3/t7-,8?,9+/m1/s1
InChIKeyGHAHPCALVCUOIR-NBXIYJJMSA-N
MW169.27 g/mol
LogP3.62
Rot. Bonds5

About (3S,4R)-1-azido-2,3,4-trimethylhexane

(3S,4R)-1-azido-2,3,4-trimethylhexane (PubChem CID 59105119) has the molecular formula C9H19N3 and a molecular weight of 169.27 g/mol. Its IUPAC name is (3S,4R)-1-azido-2,3,4-trimethylhexane.

Molecular Properties

Compound Name(3S,4R)-1-azido-2,3,4-trimethylhexane
PubChem CID59105119
Molecular FormulaC9H19N3
Molecular Weight169.27 g/mol
Exact Mass169.16
IUPAC Name(3S,4R)-1-azido-2,3,4-trimethylhexane
SMILESCC[C@@H](C)[C@H](C)C(C)CN=[N+]=[N-]
InChIInChI=1S/C9H19N3/c1-5-7(2)9(4)8(3)6-11-12-10/h7-9H,5-6H2,1-4H3/t7-,8?,9+/m1/s1
InChIKeyGHAHPCALVCUOIR-NBXIYJJMSA-N
XLogP3.62
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3S,4R)-1-azido-2,3,4-trimethylhexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-azido-2,3,4-trimethylhexane?
The IUPAC name of (3S,4R)-1-azido-2,3,4-trimethylhexane (CID 59105119) is (3S,4R)-1-azido-2,3,4-trimethylhexane.
What is the SMILES notation for (3S,4R)-1-azido-2,3,4-trimethylhexane?
The canonical SMILES for (3S,4R)-1-azido-2,3,4-trimethylhexane is CC[C@@H](C)[C@H](C)C(C)CN=[N+]=[N-].
What is the InChIKey of (3S,4R)-1-azido-2,3,4-trimethylhexane?
The InChIKey is GHAHPCALVCUOIR-NBXIYJJMSA-N. The full InChI is InChI=1S/C9H19N3/c1-5-7(2)9(4)8(3)6-11-12-10/h7-9H,5-6H2,1-4H3/t7-,8?,9+/m1/s1.
What are the key properties of (3S,4R)-1-azido-2,3,4-trimethylhexane?
(3S,4R)-1-azido-2,3,4-trimethylhexane has a molecular weight of 169.27 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-azido-2,3,4-trimethylhexane is sourced from PubChem (CID 59105119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).