(Z)-N-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]but-2-en-1-imine

C21H32N3+ — CID 123555049

IUPAC(Z)-N-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]but-2-en-1-imine
SMILESC/C=C\C=N\C1=CC([N+]2=C(C(C)(C)C)N=C2C(C)(C)C)=CCC1C
InChIInChI=1S/C21H32N3/c1-9-10-13-22-17-14-16(12-11-15(17)2)24-18(20(3,4)5)23-19(24)21(6,7)8/h9-10,12-15H,11H2,1-8H3/q+1/b10-9-,22-13+
InChIKeyHVDSJVIIRNDVDY-RHLHKDKOSA-N
MW326.51 g/mol
LogP5.36
Rot. Bonds3

About (Z)-N-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]but-2-en-1-imine

(Z)-N-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]but-2-en-1-imine (PubChem CID 123555049) has the molecular formula C21H32N3+ and a molecular weight of 326.51 g/mol. Its IUPAC name is (Z)-N-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]but-2-en-1-imine.

Molecular Properties

Compound Name(Z)-N-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]but-2-en-1-imine
PubChem CID123555049
Molecular FormulaC21H32N3+
Molecular Weight326.51 g/mol
Exact Mass326.26
IUPAC Name(Z)-N-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]but-2-en-1-imine
SMILESC/C=C\C=N\C1=CC([N+]2=C(C(C)(C)C)N=C2C(C)(C)C)=CCC1C
InChIInChI=1S/C21H32N3/c1-9-10-13-22-17-14-16(12-11-15(17)2)24-18(20(3,4)5)23-19(24)21(6,7)8/h9-10,12-15H,11H2,1-8H3/q+1/b10-9-,22-13+
InChIKeyHVDSJVIIRNDVDY-RHLHKDKOSA-N
XLogP5.36
TPSA27.73 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]but-2-en-1-imine?
The IUPAC name of (Z)-N-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]but-2-en-1-imine (CID 123555049) is (Z)-N-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]but-2-en-1-imine.
What is the SMILES notation for (Z)-N-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]but-2-en-1-imine?
The canonical SMILES for (Z)-N-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]but-2-en-1-imine is C/C=C\C=N\C1=CC([N+]2=C(C(C)(C)C)N=C2C(C)(C)C)=CCC1C.
What is the InChIKey of (Z)-N-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]but-2-en-1-imine?
The InChIKey is HVDSJVIIRNDVDY-RHLHKDKOSA-N. The full InChI is InChI=1S/C21H32N3/c1-9-10-13-22-17-14-16(12-11-15(17)2)24-18(20(3,4)5)23-19(24)21(6,7)8/h9-10,12-15H,11H2,1-8H3/q+1/b10-9-,22-13+.
What are the key properties of (Z)-N-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]but-2-en-1-imine?
(Z)-N-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]but-2-en-1-imine has a molecular weight of 326.51 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]but-2-en-1-imine is sourced from PubChem (CID 123555049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).