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

C25H34N4O4 — CID 4630849

IUPAC9'-decyl-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(CCCCCCCCCC)O3)OCCO4
InChIInChI=1S/C25H34N4O4/c1-2-3-4-5-6-7-8-9-10-20-22(16-26,17-27)24(18-28)19-15-23(30-13-14-31-23)11-12-25(19,32-20)33-21(24)29/h19-20,29H,2-15H2,1H3/b29-21+
InChIKeyQLZGJSFQYLATRJ-XHLNEMQHSA-N
MW454.57 g/mol
LogP4.71
Rot. Bonds9

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

9'-decyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile (PubChem CID 4630849) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is 9'-decyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile.

Molecular Properties

Compound Name9'-decyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile
PubChem CID4630849
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name9'-decyl-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(CCCCCCCCCC)O3)OCCO4
InChIInChI=1S/C25H34N4O4/c1-2-3-4-5-6-7-8-9-10-20-22(16-26,17-27)24(18-28)19-15-23(30-13-14-31-23)11-12-25(19,32-20)33-21(24)29/h19-20,29H,2-15H2,1H3/b29-21+
InChIKeyQLZGJSFQYLATRJ-XHLNEMQHSA-N
XLogP4.71
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.71
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'-decyl-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'-hexyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile
CID 4630845
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
12-imino-4-phenyl-9-undecyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3426013
9-hexyl-12-imino-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3425730
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'-decyl-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'-decyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile (CID 4630849) is 9'-decyl-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'-decyl-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'-decyl-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(CCCCCCCCCC)O3)OCCO4.
What is the InChIKey of 9'-decyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile?
The InChIKey is QLZGJSFQYLATRJ-XHLNEMQHSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-2-3-4-5-6-7-8-9-10-20-22(16-26,17-27)24(18-28)19-15-23(30-13-14-31-23)11-12-25(19,32-20)33-21(24)29/h19-20,29H,2-15H2,1H3/b29-21+.
What are the key properties of 9'-decyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile?
9'-decyl-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 454.57 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-decyl-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 4630849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).