azane;5-butyl-5-chloro-6-prop-2-enylhexadecane

C23H48ClN — CID 88835528

IUPACazane;5-butyl-5-chloro-6-prop-2-enylhexadecane
SMILESC=CCC(CCCCCCCCCC)C(Cl)(CCCC)CCCC.N
InChIInChI=1S/C23H45Cl.H3N/c1-5-9-12-13-14-15-16-17-19-22(18-8-4)23(24,20-10-6-2)21-11-7-3;/h8,22H,4-7,9-21H2,1-3H3;1H3
InChIKeyPGCTWQWGECRORL-UHFFFAOYSA-N
MW374.10 g/mol
LogP9.23
Rot. Bonds18

About azane;5-butyl-5-chloro-6-prop-2-enylhexadecane

azane;5-butyl-5-chloro-6-prop-2-enylhexadecane (PubChem CID 88835528) has the molecular formula C23H48ClN and a molecular weight of 374.10 g/mol. Its IUPAC name is azane;5-butyl-5-chloro-6-prop-2-enylhexadecane.

Molecular Properties

Compound Nameazane;5-butyl-5-chloro-6-prop-2-enylhexadecane
PubChem CID88835528
Molecular FormulaC23H48ClN
Molecular Weight374.10 g/mol
Exact Mass373.35
IUPAC Nameazane;5-butyl-5-chloro-6-prop-2-enylhexadecane
SMILESC=CCC(CCCCCCCCCC)C(Cl)(CCCC)CCCC.N
InChIInChI=1S/C23H45Cl.H3N/c1-5-9-12-13-14-15-16-17-19-22(18-8-4)23(24,20-10-6-2)21-11-7-3;/h8,22H,4-7,9-21H2,1-3H3;1H3
InChIKeyPGCTWQWGECRORL-UHFFFAOYSA-N
XLogP9.23
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.10
LogP ≤ 59.23
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 22597091
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CID 88839354
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12-chloro-13-methyl-12-undecyltetracosane
CID 88839941
13-chloro-13-dodecyl-14-methylhexacosane
CID 88839869
4-butan-2-ylheptadec-1-ene
CID 19792906
4-prop-2-enylpentadec-1-ene
CID 54427529
17-prop-2-enyltetratriacontane
CID 173452630
4-propan-2-ylnon-1-ene
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Frequently Asked Questions

What is the IUPAC name of azane;5-butyl-5-chloro-6-prop-2-enylhexadecane?
The IUPAC name of azane;5-butyl-5-chloro-6-prop-2-enylhexadecane (CID 88835528) is azane;5-butyl-5-chloro-6-prop-2-enylhexadecane.
What is the SMILES notation for azane;5-butyl-5-chloro-6-prop-2-enylhexadecane?
The canonical SMILES for azane;5-butyl-5-chloro-6-prop-2-enylhexadecane is C=CCC(CCCCCCCCCC)C(Cl)(CCCC)CCCC.N.
What is the InChIKey of azane;5-butyl-5-chloro-6-prop-2-enylhexadecane?
The InChIKey is PGCTWQWGECRORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45Cl.H3N/c1-5-9-12-13-14-15-16-17-19-22(18-8-4)23(24,20-10-6-2)21-11-7-3;/h8,22H,4-7,9-21H2,1-3H3;1H3.
What are the key properties of azane;5-butyl-5-chloro-6-prop-2-enylhexadecane?
azane;5-butyl-5-chloro-6-prop-2-enylhexadecane has a molecular weight of 374.10 g/mol, XLogP of 9.23, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;5-butyl-5-chloro-6-prop-2-enylhexadecane is sourced from PubChem (CID 88835528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).