azane;12-chloro-12-undecyltetracosane

C35H74ClN — CID 88840214

IUPACazane;12-chloro-12-undecyltetracosane
SMILESCCCCCCCCCCCCC(Cl)(CCCCCCCCCCC)CCCCCCCCCCC.N
InChIInChI=1S/C35H71Cl.H3N/c1-4-7-10-13-16-19-22-25-28-31-34-35(36,32-29-26-23-20-17-14-11-8-5-2)33-30-27-24-21-18-15-12-9-6-3;/h4-34H2,1-3H3;1H3
InChIKeyNOVDMBPXIWEBRO-UHFFFAOYSA-N
MW544.44 g/mol
LogP14.28
Rot. Bonds31

About azane;12-chloro-12-undecyltetracosane

azane;12-chloro-12-undecyltetracosane (PubChem CID 88840214) has the molecular formula C35H74ClN and a molecular weight of 544.44 g/mol. Its IUPAC name is azane;12-chloro-12-undecyltetracosane.

Molecular Properties

Compound Nameazane;12-chloro-12-undecyltetracosane
PubChem CID88840214
Molecular FormulaC35H74ClN
Molecular Weight544.44 g/mol
Exact Mass543.55
IUPAC Nameazane;12-chloro-12-undecyltetracosane
SMILESCCCCCCCCCCCCC(Cl)(CCCCCCCCCCC)CCCCCCCCCCC.N
InChIInChI=1S/C35H71Cl.H3N/c1-4-7-10-13-16-19-22-25-28-31-34-35(36,32-29-26-23-20-17-14-11-8-5-2)33-30-27-24-21-18-15-12-9-6-3;/h4-34H2,1-3H3;1H3
InChIKeyNOVDMBPXIWEBRO-UHFFFAOYSA-N
XLogP14.28
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.44
LogP ≤ 514.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;12-chloro-12-undecyltetracosane?
The IUPAC name of azane;12-chloro-12-undecyltetracosane (CID 88840214) is azane;12-chloro-12-undecyltetracosane.
What is the SMILES notation for azane;12-chloro-12-undecyltetracosane?
The canonical SMILES for azane;12-chloro-12-undecyltetracosane is CCCCCCCCCCCCC(Cl)(CCCCCCCCCCC)CCCCCCCCCCC.N.
What is the InChIKey of azane;12-chloro-12-undecyltetracosane?
The InChIKey is NOVDMBPXIWEBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H71Cl.H3N/c1-4-7-10-13-16-19-22-25-28-31-34-35(36,32-29-26-23-20-17-14-11-8-5-2)33-30-27-24-21-18-15-12-9-6-3;/h4-34H2,1-3H3;1H3.
What are the key properties of azane;12-chloro-12-undecyltetracosane?
azane;12-chloro-12-undecyltetracosane has a molecular weight of 544.44 g/mol, XLogP of 14.28, 31 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;12-chloro-12-undecyltetracosane is sourced from PubChem (CID 88840214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).