4-methyl-2-[[(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenylidene]amino]pent-4-enenitrile

C21H28N2 — CID 5378697

IUPAC4-methyl-2-[[(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenylidene]amino]pent-4-enenitrile
SMILESC=C(C)CC(C#N)/N=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)C
InChIInChI=1S/C21H28N2/c1-17(2)9-7-10-19(5)11-8-12-20(6)13-14-23-21(16-22)15-18(3)4/h7-14,21H,3,15H2,1-2,4-6H3/b10-7+,12-8+,19-11+,20-13+,23-14+
InChIKeyPWOZHFPCCBVWIV-HJHILVOMSA-N
MW308.47 g/mol
LogP5.89
Rot. Bonds8

About 4-methyl-2-[[(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenylidene]amino]pent-4-enenitrile

4-methyl-2-[[(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenylidene]amino]pent-4-enenitrile (PubChem CID 5378697) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 4-methyl-2-[[(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenylidene]amino]pent-4-enenitrile.

Molecular Properties

Compound Name4-methyl-2-[[(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenylidene]amino]pent-4-enenitrile
PubChem CID5378697
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Name4-methyl-2-[[(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenylidene]amino]pent-4-enenitrile
SMILESC=C(C)CC(C#N)/N=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)C
InChIInChI=1S/C21H28N2/c1-17(2)9-7-10-19(5)11-8-12-20(6)13-14-23-21(16-22)15-18(3)4/h7-14,21H,3,15H2,1-2,4-6H3/b10-7+,12-8+,19-11+,20-13+,23-14+
InChIKeyPWOZHFPCCBVWIV-HJHILVOMSA-N
XLogP5.89
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,7-Dimethyl-octa-2,6-dienylideneamino)-4,8-dimethylnona-3,7-dienenitrile
CID 5362845
4-Pentenenitrile, 4-methyl-2-([3,7-dimethyl-2,6-octadienylidene]amino)
CID 5365914
2-(3,7-Dimethyl-octa-2,4,6-trienylideneamino)-succinonitrile
CID 5374302
2-(3,7-Dimethyl-octa-2,4,6-trienylideneamino)-4-methyl-pent-4-enenitrile
CID 5375039
3-Ethenyl-5-methyliminopent-3-enenitrile
CID 123175711
(2Z,4E)-8-N-[(Z)-but-2-enylidene]-1-N,2-dimethyl-6-methylidenenona-2,4-diene-1,8-diimine
CID 124182772
(2E,4E,5Z,7Z)-4,7-di(ethylidene)-3-methyl-N-propan-2-yldeca-2,5-dien-1-imine
CID 154931337
(Z)-2,4-dimethylidene-7-methyliminohept-5-enenitrile
CID 167264214
(4Z,6Z)-2-methylidene-8-methyliminoocta-4,6-dienenitrile
CID 167289194
(3E)-2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,8-dimethylnona-3,7-dienenitrile
CID 21159707
(Z,3Z)-3-ethylidene-6-methyliminohex-4-enenitrile
CID 164020336

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenylidene]amino]pent-4-enenitrile?
The IUPAC name of 4-methyl-2-[[(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenylidene]amino]pent-4-enenitrile (CID 5378697) is 4-methyl-2-[[(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenylidene]amino]pent-4-enenitrile.
What is the SMILES notation for 4-methyl-2-[[(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenylidene]amino]pent-4-enenitrile?
The canonical SMILES for 4-methyl-2-[[(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenylidene]amino]pent-4-enenitrile is C=C(C)CC(C#N)/N=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)C.
What is the InChIKey of 4-methyl-2-[[(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenylidene]amino]pent-4-enenitrile?
The InChIKey is PWOZHFPCCBVWIV-HJHILVOMSA-N. The full InChI is InChI=1S/C21H28N2/c1-17(2)9-7-10-19(5)11-8-12-20(6)13-14-23-21(16-22)15-18(3)4/h7-14,21H,3,15H2,1-2,4-6H3/b10-7+,12-8+,19-11+,20-13+,23-14+.
What are the key properties of 4-methyl-2-[[(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenylidene]amino]pent-4-enenitrile?
4-methyl-2-[[(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenylidene]amino]pent-4-enenitrile has a molecular weight of 308.47 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenylidene]amino]pent-4-enenitrile is sourced from PubChem (CID 5378697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).