3-ethenyl-2-ethenylidene-6-[6-methyl-4-[[methyl(prop-1-en-2-yl)amino]methyl]cyclohexa-2,4-dien-1-yl]hexanenitrile

C22H30N2 — CID 143996718

IUPAC3-ethenyl-2-ethenylidene-6-[6-methyl-4-[[methyl(prop-1-en-2-yl)amino]methyl]cyclohexa-2,4-dien-1-yl]hexanenitrile
SMILESC=C=C(C#N)C(C=C)CCCC1C=CC(CN(C)C(=C)C)=CC1C
InChIInChI=1S/C22H30N2/c1-7-20(21(8-2)15-23)10-9-11-22-13-12-19(14-18(22)5)16-24(6)17(3)4/h7,12-14,18,20,22H,1-3,9-11,16H2,4-6H3
InChIKeyLFDGKKRMJXMNCO-UHFFFAOYSA-N
MW322.50 g/mol
LogP5.41
Rot. Bonds9

About 3-ethenyl-2-ethenylidene-6-[6-methyl-4-[[methyl(prop-1-en-2-yl)amino]methyl]cyclohexa-2,4-dien-1-yl]hexanenitrile

3-ethenyl-2-ethenylidene-6-[6-methyl-4-[[methyl(prop-1-en-2-yl)amino]methyl]cyclohexa-2,4-dien-1-yl]hexanenitrile (PubChem CID 143996718) has the molecular formula C22H30N2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 3-ethenyl-2-ethenylidene-6-[6-methyl-4-[[methyl(prop-1-en-2-yl)amino]methyl]cyclohexa-2,4-dien-1-yl]hexanenitrile.

Molecular Properties

Compound Name3-ethenyl-2-ethenylidene-6-[6-methyl-4-[[methyl(prop-1-en-2-yl)amino]methyl]cyclohexa-2,4-dien-1-yl]hexanenitrile
PubChem CID143996718
Molecular FormulaC22H30N2
Molecular Weight322.50 g/mol
Exact Mass322.24
IUPAC Name3-ethenyl-2-ethenylidene-6-[6-methyl-4-[[methyl(prop-1-en-2-yl)amino]methyl]cyclohexa-2,4-dien-1-yl]hexanenitrile
SMILESC=C=C(C#N)C(C=C)CCCC1C=CC(CN(C)C(=C)C)=CC1C
InChIInChI=1S/C22H30N2/c1-7-20(21(8-2)15-23)10-9-11-22-13-12-19(14-18(22)5)16-24(6)17(3)4/h7,12-14,18,20,22H,1-3,9-11,16H2,4-6H3
InChIKeyLFDGKKRMJXMNCO-UHFFFAOYSA-N
XLogP5.41
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 4076033
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CID 155136289
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CID 16737823
CID 25093736
CID 25093736
CID 57764398
CID 57764398
CID 68302395
CID 68302395
CID 88968722
CID 88968722
CID 89623343
CID 89623343
CID 117750303
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CID 118457565
CID 118457565

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-ethenylidene-6-[6-methyl-4-[[methyl(prop-1-en-2-yl)amino]methyl]cyclohexa-2,4-dien-1-yl]hexanenitrile?
The IUPAC name of 3-ethenyl-2-ethenylidene-6-[6-methyl-4-[[methyl(prop-1-en-2-yl)amino]methyl]cyclohexa-2,4-dien-1-yl]hexanenitrile (CID 143996718) is 3-ethenyl-2-ethenylidene-6-[6-methyl-4-[[methyl(prop-1-en-2-yl)amino]methyl]cyclohexa-2,4-dien-1-yl]hexanenitrile.
What is the SMILES notation for 3-ethenyl-2-ethenylidene-6-[6-methyl-4-[[methyl(prop-1-en-2-yl)amino]methyl]cyclohexa-2,4-dien-1-yl]hexanenitrile?
The canonical SMILES for 3-ethenyl-2-ethenylidene-6-[6-methyl-4-[[methyl(prop-1-en-2-yl)amino]methyl]cyclohexa-2,4-dien-1-yl]hexanenitrile is C=C=C(C#N)C(C=C)CCCC1C=CC(CN(C)C(=C)C)=CC1C.
What is the InChIKey of 3-ethenyl-2-ethenylidene-6-[6-methyl-4-[[methyl(prop-1-en-2-yl)amino]methyl]cyclohexa-2,4-dien-1-yl]hexanenitrile?
The InChIKey is LFDGKKRMJXMNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2/c1-7-20(21(8-2)15-23)10-9-11-22-13-12-19(14-18(22)5)16-24(6)17(3)4/h7,12-14,18,20,22H,1-3,9-11,16H2,4-6H3.
What are the key properties of 3-ethenyl-2-ethenylidene-6-[6-methyl-4-[[methyl(prop-1-en-2-yl)amino]methyl]cyclohexa-2,4-dien-1-yl]hexanenitrile?
3-ethenyl-2-ethenylidene-6-[6-methyl-4-[[methyl(prop-1-en-2-yl)amino]methyl]cyclohexa-2,4-dien-1-yl]hexanenitrile has a molecular weight of 322.50 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-ethenylidene-6-[6-methyl-4-[[methyl(prop-1-en-2-yl)amino]methyl]cyclohexa-2,4-dien-1-yl]hexanenitrile is sourced from PubChem (CID 143996718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).