(4S,6R)-4,6-diazido-1,1-dimethoxytridecane

C15H30N6O2 — CID 10544133

IUPAC(4S,6R)-4,6-diazido-1,1-dimethoxytridecane
SMILESCCCCCCC[C@H](C[C@H](CCC(OC)OC)N=[N+]=[N-])N=[N+]=[N-]
InChIInChI=1S/C15H30N6O2/c1-4-5-6-7-8-9-13(18-20-16)12-14(19-21-17)10-11-15(22-2)23-3/h13-15H,4-12H2,1-3H3/t13-,14+/m1/s1
InChIKeyRNQLCQWIQBWRRB-KGLIPLIRSA-N
MW326.45 g/mol
LogP5.49
Rot. Bonds15

About (4S,6R)-4,6-diazido-1,1-dimethoxytridecane

(4S,6R)-4,6-diazido-1,1-dimethoxytridecane (PubChem CID 10544133) has the molecular formula C15H30N6O2 and a molecular weight of 326.45 g/mol. Its IUPAC name is (4S,6R)-4,6-diazido-1,1-dimethoxytridecane.

Molecular Properties

Compound Name(4S,6R)-4,6-diazido-1,1-dimethoxytridecane
PubChem CID10544133
Molecular FormulaC15H30N6O2
Molecular Weight326.45 g/mol
Exact Mass326.24
IUPAC Name(4S,6R)-4,6-diazido-1,1-dimethoxytridecane
SMILESCCCCCCC[C@H](C[C@H](CCC(OC)OC)N=[N+]=[N-])N=[N+]=[N-]
InChIInChI=1S/C15H30N6O2/c1-4-5-6-7-8-9-13(18-20-16)12-14(19-21-17)10-11-15(22-2)23-3/h13-15H,4-12H2,1-3H3/t13-,14+/m1/s1
InChIKeyRNQLCQWIQBWRRB-KGLIPLIRSA-N
XLogP5.49
TPSA115.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.45
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethoxytetradecane
CID 13265409
(2S)-2-azidononane
CID 102115708
(2R)-2-azidohexadecane
CID 174670947
methyl 2-(4-azidohexadecanoylamino)butanoate
CID 174861582
6,7-diazidododecane
CID 122603304
6-azidodecanamide
CID 175969614
(Z)-16,16-dimethoxyhexadec-7-ene
CID 6438015
(1R,3R)-1-ethoxy-1,3-dimethoxydodecane
CID 98092966
1-(2,3-diazidopropoxy)dodecane
CID 167465036
1-azidooctadecyl formate
CID 18522841
4-methoxy-2-methyltridecane
CID 150137637
2-[4-azidohexadecanoyl(methyl)amino]butanoic acid
CID 174861244

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4,6-diazido-1,1-dimethoxytridecane?
The IUPAC name of (4S,6R)-4,6-diazido-1,1-dimethoxytridecane (CID 10544133) is (4S,6R)-4,6-diazido-1,1-dimethoxytridecane.
What is the SMILES notation for (4S,6R)-4,6-diazido-1,1-dimethoxytridecane?
The canonical SMILES for (4S,6R)-4,6-diazido-1,1-dimethoxytridecane is CCCCCCC[C@H](C[C@H](CCC(OC)OC)N=[N+]=[N-])N=[N+]=[N-].
What is the InChIKey of (4S,6R)-4,6-diazido-1,1-dimethoxytridecane?
The InChIKey is RNQLCQWIQBWRRB-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H30N6O2/c1-4-5-6-7-8-9-13(18-20-16)12-14(19-21-17)10-11-15(22-2)23-3/h13-15H,4-12H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (4S,6R)-4,6-diazido-1,1-dimethoxytridecane?
(4S,6R)-4,6-diazido-1,1-dimethoxytridecane has a molecular weight of 326.45 g/mol, XLogP of 5.49, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4,6-diazido-1,1-dimethoxytridecane is sourced from PubChem (CID 10544133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).