azane;9-butyl-8-chloro-8-heptylhexadecane

C27H58ClN — CID 88840241

IUPACazane;9-butyl-8-chloro-8-heptylhexadecane
SMILESCCCCCCCC(CCCC)C(Cl)(CCCCCCC)CCCCCCC.N
InChIInChI=1S/C27H55Cl.H3N/c1-5-9-13-16-19-23-26(22-12-8-4)27(28,24-20-17-14-10-6-2)25-21-18-15-11-7-3;/h26H,5-25H2,1-4H3;1H3
InChIKeyGWPDTAFTFXPPTO-UHFFFAOYSA-N
MW432.22 g/mol
LogP11.01
Rot. Bonds22

About azane;9-butyl-8-chloro-8-heptylhexadecane

azane;9-butyl-8-chloro-8-heptylhexadecane (PubChem CID 88840241) has the molecular formula C27H58ClN and a molecular weight of 432.22 g/mol. Its IUPAC name is azane;9-butyl-8-chloro-8-heptylhexadecane.

Molecular Properties

Compound Nameazane;9-butyl-8-chloro-8-heptylhexadecane
PubChem CID88840241
Molecular FormulaC27H58ClN
Molecular Weight432.22 g/mol
Exact Mass431.43
IUPAC Nameazane;9-butyl-8-chloro-8-heptylhexadecane
SMILESCCCCCCCC(CCCC)C(Cl)(CCCCCCC)CCCCCCC.N
InChIInChI=1S/C27H55Cl.H3N/c1-5-9-13-16-19-23-26(22-12-8-4)27(28,24-20-17-14-10-6-2)25-21-18-15-11-7-3;/h26H,5-25H2,1-4H3;1H3
InChIKeyGWPDTAFTFXPPTO-UHFFFAOYSA-N
XLogP11.01
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.22
LogP ≤ 511.01
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'}

Analyze azane;9-butyl-8-chloro-8-heptylhexadecane with MolForge

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

Launch Full Analysis

Related Compounds

azane;5-butyl-5-chloro-6-propyldecane
CID 88839354
azane;7-chloro-7-hexyl-8-methyltetradecane
CID 88840314
azane;5-butyl-5-chloro-6-prop-2-enylhexadecane
CID 88835528
12-chloro-13-methyl-12-undecyltetracosane
CID 88839941
13-chloro-13-dodecyl-14-methylhexacosane
CID 88839869
11-(2-methylheptan-2-yl)docosane
CID 57252514
9-(2-chloropropan-2-yl)heptadecane
CID 151028033
9-(2-chloropropan-2-yl)heptacosane
CID 151482832
20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane
CID 91224963
10-butyl-9-octyloctadecan-9-ol
CID 91405283
16-butyl-15-tetradecylhentriacontan-15-ol
CID 175499953
7,8-dihexylicosan-7-ylphosphane
CID 18442252

Frequently Asked Questions

What is the IUPAC name of azane;9-butyl-8-chloro-8-heptylhexadecane?
The IUPAC name of azane;9-butyl-8-chloro-8-heptylhexadecane (CID 88840241) is azane;9-butyl-8-chloro-8-heptylhexadecane.
What is the SMILES notation for azane;9-butyl-8-chloro-8-heptylhexadecane?
The canonical SMILES for azane;9-butyl-8-chloro-8-heptylhexadecane is CCCCCCCC(CCCC)C(Cl)(CCCCCCC)CCCCCCC.N.
What is the InChIKey of azane;9-butyl-8-chloro-8-heptylhexadecane?
The InChIKey is GWPDTAFTFXPPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55Cl.H3N/c1-5-9-13-16-19-23-26(22-12-8-4)27(28,24-20-17-14-10-6-2)25-21-18-15-11-7-3;/h26H,5-25H2,1-4H3;1H3.
What are the key properties of azane;9-butyl-8-chloro-8-heptylhexadecane?
azane;9-butyl-8-chloro-8-heptylhexadecane has a molecular weight of 432.22 g/mol, XLogP of 11.01, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;9-butyl-8-chloro-8-heptylhexadecane is sourced from PubChem (CID 88840241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).