9'-hexyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile

C21H26N4O4 — CID 4630845

IUPAC9'-hexyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile
SMILES[H]/N=C1/OC23CCC4(CC2C1(C#N)C(C#N)(C#N)C(CCCCCC)O3)OCCO4
InChIInChI=1S/C21H26N4O4/c1-2-3-4-5-6-16-18(12-22,13-23)20(14-24)15-11-19(26-9-10-27-19)7-8-21(15,28-16)29-17(20)25/h15-16,25H,2-11H2,1H3/b25-17+
InChIKeyWRIDMPUYBZJARJ-KOEQRZSOSA-N
MW398.46 g/mol
LogP3.15
Rot. Bonds5

About 9'-hexyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile

9'-hexyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile (PubChem CID 4630845) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 9'-hexyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile.

Molecular Properties

Compound Name9'-hexyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile
PubChem CID4630845
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name9'-hexyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile
SMILES[H]/N=C1/OC23CCC4(CC2C1(C#N)C(C#N)(C#N)C(CCCCCC)O3)OCCO4
InChIInChI=1S/C21H26N4O4/c1-2-3-4-5-6-16-18(12-22,13-23)20(14-24)15-11-19(26-9-10-27-19)7-8-21(15,28-16)29-17(20)25/h15-16,25H,2-11H2,1H3/b25-17+
InChIKeyWRIDMPUYBZJARJ-KOEQRZSOSA-N
XLogP3.15
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 9'-hexyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile with MolForge

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Related Compounds

9'-decyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile
CID 4630849
12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3387530
18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3408306
9-hexyl-12-imino-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3425730
12-imino-4-phenyl-9-undecyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3426013
12-imino-4-methyl-9-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3411718
18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3407757
(1R,6S,8S,9S)-9-butyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 124723941
6-imino-1,8-dimethyl-3-octyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3391507
12-imino-4-methyl-9-(4-octoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3413025
4-tert-butyl-9-(4-hexoxyphenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3423927
(1S,3S,5S,8R)-6-imino-1-methyl-3,8-dipropyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 124715294

Frequently Asked Questions

What is the IUPAC name of 9'-hexyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile?
The IUPAC name of 9'-hexyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile (CID 4630845) is 9'-hexyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile.
What is the SMILES notation for 9'-hexyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile?
The canonical SMILES for 9'-hexyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile is [H]/N=C1/OC23CCC4(CC2C1(C#N)C(C#N)(C#N)C(CCCCCC)O3)OCCO4.
What is the InChIKey of 9'-hexyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile?
The InChIKey is WRIDMPUYBZJARJ-KOEQRZSOSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-2-3-4-5-6-16-18(12-22,13-23)20(14-24)15-11-19(26-9-10-27-19)7-8-21(15,28-16)29-17(20)25/h15-16,25H,2-11H2,1H3/b25-17+.
What are the key properties of 9'-hexyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile?
9'-hexyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile has a molecular weight of 398.46 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-hexyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile is sourced from PubChem (CID 4630845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).