(3E)-3-but-3-enylidene-4,6,9-trimethyl-2,5-diazabicyclo[5.5.0]dodeca-1,4,6,9,11-pentaene

C17H20N2 — CID 123146075

IUPAC(3E)-3-but-3-enylidene-4,6,9-trimethyl-2,5-diazabicyclo[5.5.0]dodeca-1,4,6,9,11-pentaene
SMILESC=CC/C=C1/N=C2C=CC=C(C)CC2=C(C)N=C1C
InChIInChI=1S/C17H20N2/c1-5-6-9-16-14(4)18-13(3)15-11-12(2)8-7-10-17(15)19-16/h5,7-10H,1,6,11H2,2-4H3/b16-9+
InChIKeyKJBCOEUPGZTFBT-CXUHLZMHSA-N
MW252.36 g/mol
LogP4.54
Rot. Bonds2

About (3E)-3-but-3-enylidene-4,6,9-trimethyl-2,5-diazabicyclo[5.5.0]dodeca-1,4,6,9,11-pentaene

(3E)-3-but-3-enylidene-4,6,9-trimethyl-2,5-diazabicyclo[5.5.0]dodeca-1,4,6,9,11-pentaene (PubChem CID 123146075) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (3E)-3-but-3-enylidene-4,6,9-trimethyl-2,5-diazabicyclo[5.5.0]dodeca-1,4,6,9,11-pentaene.

Molecular Properties

Compound Name(3E)-3-but-3-enylidene-4,6,9-trimethyl-2,5-diazabicyclo[5.5.0]dodeca-1,4,6,9,11-pentaene
PubChem CID123146075
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name(3E)-3-but-3-enylidene-4,6,9-trimethyl-2,5-diazabicyclo[5.5.0]dodeca-1,4,6,9,11-pentaene
SMILESC=CC/C=C1/N=C2C=CC=C(C)CC2=C(C)N=C1C
InChIInChI=1S/C17H20N2/c1-5-6-9-16-14(4)18-13(3)15-11-12(2)8-7-10-17(15)19-16/h5,7-10H,1,6,11H2,2-4H3/b16-9+
InChIKeyKJBCOEUPGZTFBT-CXUHLZMHSA-N
XLogP4.54
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5Z,6E)-2-methyl-6-prop-2-enylidene-3-propyl-5-propylidenepyridine
CID 89256584
2-[(3E)-hepta-1,3-dien-4-yl]-5-methylidenepyrrole
CID 90261573
N-(3-ethyl-7-hexyl-2H-azepin-5-yl)but-3-en-2-imine
CID 90804107
(3E,5Z)-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]hepta-3,5-dien-2-imine
CID 121372118
(Z)-N-[(3E)-5-ethylidene-3-methylocta-1,3,6-trien-2-yl]hex-4-en-3-imine
CID 123293045
N-(2-methylcyclohepta-1,6-dien-1-yl)propan-2-imine
CID 123579435
N-(6-ethylcyclohepta-1,3,6-trien-1-yl)butan-2-imine
CID 123621954
7-Tert-butyl-6-methyl-2-propylazepin-3-imine
CID 123806246
(4E,6E)-3-N-ethyl-2,6-dimethyl-4-N-propan-2-ylidenenona-1,4,6,8-tetraene-3,4-diimine
CID 123885176
2-(3,3-Dimethylcyclohepta-1,4,6-trien-1-yl)-4,4,7-trimethylazepine
CID 126536560
(Z,3E)-N-[(Z)-but-2-en-2-yl]-3-ethylidenehex-4-en-2-imine
CID 126636586
(3E)-N-[(3Z)-penta-1,3-dien-3-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine
CID 126661347

Frequently Asked Questions

What is the IUPAC name of (3E)-3-but-3-enylidene-4,6,9-trimethyl-2,5-diazabicyclo[5.5.0]dodeca-1,4,6,9,11-pentaene?
The IUPAC name of (3E)-3-but-3-enylidene-4,6,9-trimethyl-2,5-diazabicyclo[5.5.0]dodeca-1,4,6,9,11-pentaene (CID 123146075) is (3E)-3-but-3-enylidene-4,6,9-trimethyl-2,5-diazabicyclo[5.5.0]dodeca-1,4,6,9,11-pentaene.
What is the SMILES notation for (3E)-3-but-3-enylidene-4,6,9-trimethyl-2,5-diazabicyclo[5.5.0]dodeca-1,4,6,9,11-pentaene?
The canonical SMILES for (3E)-3-but-3-enylidene-4,6,9-trimethyl-2,5-diazabicyclo[5.5.0]dodeca-1,4,6,9,11-pentaene is C=CC/C=C1/N=C2C=CC=C(C)CC2=C(C)N=C1C.
What is the InChIKey of (3E)-3-but-3-enylidene-4,6,9-trimethyl-2,5-diazabicyclo[5.5.0]dodeca-1,4,6,9,11-pentaene?
The InChIKey is KJBCOEUPGZTFBT-CXUHLZMHSA-N. The full InChI is InChI=1S/C17H20N2/c1-5-6-9-16-14(4)18-13(3)15-11-12(2)8-7-10-17(15)19-16/h5,7-10H,1,6,11H2,2-4H3/b16-9+.
What are the key properties of (3E)-3-but-3-enylidene-4,6,9-trimethyl-2,5-diazabicyclo[5.5.0]dodeca-1,4,6,9,11-pentaene?
(3E)-3-but-3-enylidene-4,6,9-trimethyl-2,5-diazabicyclo[5.5.0]dodeca-1,4,6,9,11-pentaene has a molecular weight of 252.36 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-but-3-enylidene-4,6,9-trimethyl-2,5-diazabicyclo[5.5.0]dodeca-1,4,6,9,11-pentaene is sourced from PubChem (CID 123146075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).