18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile

C22H30N4O2 — CID 3407757

IUPAC18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCCCCCCC2C1(C#N)C(C#N)(C#N)C(CCC)O3
InChIInChI=1S/C22H30N4O2/c1-2-11-18-20(14-23,15-24)21(16-25)17-12-9-7-5-3-4-6-8-10-13-22(17,27-18)28-19(21)26/h17-18,26H,2-13H2,1H3/b26-19+
InChIKeyHYMSAWWKURMGBM-LGUFXXKBSA-N
MW382.51 g/mol
LogP4.96
Rot. Bonds2

About 18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile

18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile (PubChem CID 3407757) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile.

Molecular Properties

Compound Name18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
PubChem CID3407757
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCCCCCCC2C1(C#N)C(C#N)(C#N)C(CCC)O3
InChIInChI=1S/C22H30N4O2/c1-2-11-18-20(14-23,15-24)21(16-25)17-12-9-7-5-3-4-6-8-10-13-22(17,27-18)28-19(21)26/h17-18,26H,2-13H2,1H3/b26-19+
InChIKeyHYMSAWWKURMGBM-LGUFXXKBSA-N
XLogP4.96
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3408306
12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3387530
14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3404331
12-imino-4-methyl-9-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3411718
(1R,6S,8S,9S)-9-butyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 124723941
15-benzyl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3408373
10-ethenyl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3400625
(1R,6S,7S,9R)-12-imino-9-[(E)-prop-1-enyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 7107124
10-heptan-3-yl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3400619
15-heptan-3-yl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3408304
9-heptan-3-yl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3387469
12-imino-9-(2,3,4,5,6-pentafluorophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3390768

Frequently Asked Questions

What is the IUPAC name of 18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?
The IUPAC name of 18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile (CID 3407757) is 18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile.
What is the SMILES notation for 18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?
The canonical SMILES for 18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile is [H]/N=C1/OC23CCCCCCCCCCC2C1(C#N)C(C#N)(C#N)C(CCC)O3.
What is the InChIKey of 18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?
The InChIKey is HYMSAWWKURMGBM-LGUFXXKBSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-2-11-18-20(14-23,15-24)21(16-25)17-12-9-7-5-3-4-6-8-10-13-22(17,27-18)28-19(21)26/h17-18,26H,2-13H2,1H3/b26-19+.
What are the key properties of 18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?
18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile has a molecular weight of 382.51 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile is sourced from PubChem (CID 3407757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).