azane;9-(3-iodobutyl)heptadecane

C21H46IN — CID 174406409

IUPACazane;9-(3-iodobutyl)heptadecane
SMILESCCCCCCCCC(CCCCCCCC)CCC(C)I.N
InChIInChI=1S/C21H43I.H3N/c1-4-6-8-10-12-14-16-21(19-18-20(3)22)17-15-13-11-9-7-5-2;/h20-21H,4-19H2,1-3H3;1H3
InChIKeyHFLIZDQNGVGOHG-UHFFFAOYSA-N
MW439.51 g/mol
LogP8.87
Rot. Bonds17

About azane;9-(3-iodobutyl)heptadecane

azane;9-(3-iodobutyl)heptadecane (PubChem CID 174406409) has the molecular formula C21H46IN and a molecular weight of 439.51 g/mol. Its IUPAC name is azane;9-(3-iodobutyl)heptadecane.

Molecular Properties

Compound Nameazane;9-(3-iodobutyl)heptadecane
PubChem CID174406409
Molecular FormulaC21H46IN
Molecular Weight439.51 g/mol
Exact Mass439.27
IUPAC Nameazane;9-(3-iodobutyl)heptadecane
SMILESCCCCCCCCC(CCCCCCCC)CCC(C)I.N
InChIInChI=1S/C21H43I.H3N/c1-4-6-8-10-12-14-16-21(19-18-20(3)22)17-15-13-11-9-7-5-2;/h20-21H,4-19H2,1-3H3;1H3
InChIKeyHFLIZDQNGVGOHG-UHFFFAOYSA-N
XLogP8.87
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 58.87
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-iodooctadecane
CID 138596673
9-hexyl-12-octyldocosane
CID 154203078
13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478

Frequently Asked Questions

What is the IUPAC name of azane;9-(3-iodobutyl)heptadecane?
The IUPAC name of azane;9-(3-iodobutyl)heptadecane (CID 174406409) is azane;9-(3-iodobutyl)heptadecane.
What is the SMILES notation for azane;9-(3-iodobutyl)heptadecane?
The canonical SMILES for azane;9-(3-iodobutyl)heptadecane is CCCCCCCCC(CCCCCCCC)CCC(C)I.N.
What is the InChIKey of azane;9-(3-iodobutyl)heptadecane?
The InChIKey is HFLIZDQNGVGOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43I.H3N/c1-4-6-8-10-12-14-16-21(19-18-20(3)22)17-15-13-11-9-7-5-2;/h20-21H,4-19H2,1-3H3;1H3.
What are the key properties of azane;9-(3-iodobutyl)heptadecane?
azane;9-(3-iodobutyl)heptadecane has a molecular weight of 439.51 g/mol, XLogP of 8.87, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;9-(3-iodobutyl)heptadecane is sourced from PubChem (CID 174406409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).