(E,4R,5R)-3-azido-4,5-dimethylnonadec-7-ene

C21H41N3 — CID 58988411

IUPAC(E,4R,5R)-3-azido-4,5-dimethylnonadec-7-ene
SMILESCCCCCCCCCCC/C=C/C[C@@H](C)[C@@H](C)C(CC)N=[N+]=[N-]
InChIInChI=1S/C21H41N3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19(3)20(4)21(6-2)23-24-22/h16-17,19-21H,5-15,18H2,1-4H3/b17-16+/t19-,20-,21?/m1/s1
InChIKeyWSGDXOZFDOVJEN-PYAHVCSVSA-N
MW335.58 g/mol
LogP8.21
Rot. Bonds16

About (E,4R,5R)-3-azido-4,5-dimethylnonadec-7-ene

(E,4R,5R)-3-azido-4,5-dimethylnonadec-7-ene (PubChem CID 58988411) has the molecular formula C21H41N3 and a molecular weight of 335.58 g/mol. Its IUPAC name is (E,4R,5R)-3-azido-4,5-dimethylnonadec-7-ene.

Molecular Properties

Compound Name(E,4R,5R)-3-azido-4,5-dimethylnonadec-7-ene
PubChem CID58988411
Molecular FormulaC21H41N3
Molecular Weight335.58 g/mol
Exact Mass335.33
IUPAC Name(E,4R,5R)-3-azido-4,5-dimethylnonadec-7-ene
SMILESCCCCCCCCCCC/C=C/C[C@@H](C)[C@@H](C)C(CC)N=[N+]=[N-]
InChIInChI=1S/C21H41N3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19(3)20(4)21(6-2)23-24-22/h16-17,19-21H,5-15,18H2,1-4H3/b17-16+/t19-,20-,21?/m1/s1
InChIKeyWSGDXOZFDOVJEN-PYAHVCSVSA-N
XLogP8.21
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5Z,9Z)-3,12-dicyclohexyl-1,2-diazacyclododeca-1,5,9-triene
CID 20245260
(5Z,9Z)-3,12-di(cycloheptyl)-1,2-diazacyclododeca-1,5,9-triene
CID 20332296
(5Z,9Z)-3,12-di(undecyl)-1,2-diazacyclododeca-1,5,9-triene
CID 20332298
(5Z,9Z)-3,12-dibutyl-1,2-diazacyclododeca-1,5,9-triene
CID 20332301
(5Z,9Z)-3,12-dicyclopentyl-1,2-diazacyclododeca-1,5,9-triene
CID 20559013
(5Z,9Z)-3,12-di(nonyl)-1,2-diazacyclododeca-1,5,9-triene
CID 20559016
(5Z,9Z)-3,12-didecyl-1,2-diazacyclododeca-1,5,9-triene
CID 20559030
(5Z,9Z)-3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene
CID 20559044
(5E,9E)-3,12-dihexyl-1,2-diazacyclododeca-1,5,9-triene
CID 22787995
(5E,9E)-3,12-diheptyl-1,2-diazacyclododeca-1,5,9-triene
CID 22804083
(5E,9E)-3,12-dibutyl-1,2-diazacyclododeca-1,5,9-triene
CID 22810397
(5E,9E)-3,12-bis(2-methylpropyl)-1,2-diazacyclododeca-1,5,9-triene
CID 22810400

Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-3-azido-4,5-dimethylnonadec-7-ene?
The IUPAC name of (E,4R,5R)-3-azido-4,5-dimethylnonadec-7-ene (CID 58988411) is (E,4R,5R)-3-azido-4,5-dimethylnonadec-7-ene.
What is the SMILES notation for (E,4R,5R)-3-azido-4,5-dimethylnonadec-7-ene?
The canonical SMILES for (E,4R,5R)-3-azido-4,5-dimethylnonadec-7-ene is CCCCCCCCCCC/C=C/C[C@@H](C)[C@@H](C)C(CC)N=[N+]=[N-].
What is the InChIKey of (E,4R,5R)-3-azido-4,5-dimethylnonadec-7-ene?
The InChIKey is WSGDXOZFDOVJEN-PYAHVCSVSA-N. The full InChI is InChI=1S/C21H41N3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19(3)20(4)21(6-2)23-24-22/h16-17,19-21H,5-15,18H2,1-4H3/b17-16+/t19-,20-,21?/m1/s1.
What are the key properties of (E,4R,5R)-3-azido-4,5-dimethylnonadec-7-ene?
(E,4R,5R)-3-azido-4,5-dimethylnonadec-7-ene has a molecular weight of 335.58 g/mol, XLogP of 8.21, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R)-3-azido-4,5-dimethylnonadec-7-ene is sourced from PubChem (CID 58988411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).