(4E,8E)-2,5,6,9-tetramethyl-10-[[(Z)-2-methylhex-4-en-3-ylidene]amino]undeca-2,4,6,8,10-pentaenenitrile

C22H30N2 — CID 123221201

IUPAC(4E,8E)-2,5,6,9-tetramethyl-10-[[(Z)-2-methylhex-4-en-3-ylidene]amino]undeca-2,4,6,8,10-pentaenenitrile
SMILESC=C(/N=C(/C=C\C)C(C)C)/C(C)=C/C=C(C)/C(C)=C/C=C(C)C#N
InChIInChI=1S/C22H30N2/c1-9-10-22(16(2)3)24-21(8)20(7)14-13-19(6)18(5)12-11-17(4)15-23/h9-14,16H,8H2,1-7H3/b10-9-,17-11?,18-12+,19-13?,20-14+,24-22-
InChIKeyYWZZFAXDMJPXIA-LASAUSILSA-N
MW322.50 g/mol
LogP6.48
Rot. Bonds7

About (4E,8E)-2,5,6,9-tetramethyl-10-[[(Z)-2-methylhex-4-en-3-ylidene]amino]undeca-2,4,6,8,10-pentaenenitrile

(4E,8E)-2,5,6,9-tetramethyl-10-[[(Z)-2-methylhex-4-en-3-ylidene]amino]undeca-2,4,6,8,10-pentaenenitrile (PubChem CID 123221201) has the molecular formula C22H30N2 and a molecular weight of 322.50 g/mol. Its IUPAC name is (4E,8E)-2,5,6,9-tetramethyl-10-[[(Z)-2-methylhex-4-en-3-ylidene]amino]undeca-2,4,6,8,10-pentaenenitrile.

Molecular Properties

Compound Name(4E,8E)-2,5,6,9-tetramethyl-10-[[(Z)-2-methylhex-4-en-3-ylidene]amino]undeca-2,4,6,8,10-pentaenenitrile
PubChem CID123221201
Molecular FormulaC22H30N2
Molecular Weight322.50 g/mol
Exact Mass322.24
IUPAC Name(4E,8E)-2,5,6,9-tetramethyl-10-[[(Z)-2-methylhex-4-en-3-ylidene]amino]undeca-2,4,6,8,10-pentaenenitrile
SMILESC=C(/N=C(/C=C\C)C(C)C)/C(C)=C/C=C(C)/C(C)=C/C=C(C)C#N
InChIInChI=1S/C22H30N2/c1-9-10-22(16(2)3)24-21(8)20(7)14-13-19(6)18(5)12-11-17(4)15-23/h9-14,16H,8H2,1-7H3/b10-9-,17-11?,18-12+,19-13?,20-14+,24-22-
InChIKeyYWZZFAXDMJPXIA-LASAUSILSA-N
XLogP6.48
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-2-ethenyl-4-[1-[[(E)-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]ethenyl]hexa-2,4-dienenitrile
CID 144502043
(Z)-N-[(3E)-5-ethylidene-3-methylocta-1,3,6-trien-2-yl]hex-4-en-3-imine
CID 123293045
1-(4-ethenylcyclohexa-1,5-dien-1-yl)-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]ethanimine
CID 126661597
(3E)-5-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine
CID 126661659
(2Z,4Z)-2-methyl-3-[C-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbonimidoyl]hexa-2,4-dienenitrile
CID 126661668
(E)-5-methylidene-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]-3-[(Z)-prop-1-enyl]hept-3-en-2-imine
CID 126661770
(3E,5Z)-3-ethenyl-5-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]hepta-3,5-dien-2-imine
CID 126661905
N-[(3Z)-2,5-dimethylhexa-3,5-dien-3-yl]-4-methylpent-1-en-3-imine
CID 129048749
(3Z,6Z)-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-3,6-dimethyl-5-prop-1-enylnona-3,6-dien-2-imine
CID 134258002
2-[5,7-Di(propan-2-yl)indeno[2,1-b]pyridin-2-ylidene]propanedinitrile
CID 139710410
(5Z,6E)-2,3-bis(ethenyl)-5-ethylidene-6-prop-2-enylidenepyridine-4-carbonitrile;ethane
CID 141804126
(E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile;propane
CID 142562020

Frequently Asked Questions

What is the IUPAC name of (4E,8E)-2,5,6,9-tetramethyl-10-[[(Z)-2-methylhex-4-en-3-ylidene]amino]undeca-2,4,6,8,10-pentaenenitrile?
The IUPAC name of (4E,8E)-2,5,6,9-tetramethyl-10-[[(Z)-2-methylhex-4-en-3-ylidene]amino]undeca-2,4,6,8,10-pentaenenitrile (CID 123221201) is (4E,8E)-2,5,6,9-tetramethyl-10-[[(Z)-2-methylhex-4-en-3-ylidene]amino]undeca-2,4,6,8,10-pentaenenitrile.
What is the SMILES notation for (4E,8E)-2,5,6,9-tetramethyl-10-[[(Z)-2-methylhex-4-en-3-ylidene]amino]undeca-2,4,6,8,10-pentaenenitrile?
The canonical SMILES for (4E,8E)-2,5,6,9-tetramethyl-10-[[(Z)-2-methylhex-4-en-3-ylidene]amino]undeca-2,4,6,8,10-pentaenenitrile is C=C(/N=C(/C=C\C)C(C)C)/C(C)=C/C=C(C)/C(C)=C/C=C(C)C#N.
What is the InChIKey of (4E,8E)-2,5,6,9-tetramethyl-10-[[(Z)-2-methylhex-4-en-3-ylidene]amino]undeca-2,4,6,8,10-pentaenenitrile?
The InChIKey is YWZZFAXDMJPXIA-LASAUSILSA-N. The full InChI is InChI=1S/C22H30N2/c1-9-10-22(16(2)3)24-21(8)20(7)14-13-19(6)18(5)12-11-17(4)15-23/h9-14,16H,8H2,1-7H3/b10-9-,17-11?,18-12+,19-13?,20-14+,24-22-.
What are the key properties of (4E,8E)-2,5,6,9-tetramethyl-10-[[(Z)-2-methylhex-4-en-3-ylidene]amino]undeca-2,4,6,8,10-pentaenenitrile?
(4E,8E)-2,5,6,9-tetramethyl-10-[[(Z)-2-methylhex-4-en-3-ylidene]amino]undeca-2,4,6,8,10-pentaenenitrile has a molecular weight of 322.50 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-2,5,6,9-tetramethyl-10-[[(Z)-2-methylhex-4-en-3-ylidene]amino]undeca-2,4,6,8,10-pentaenenitrile is sourced from PubChem (CID 123221201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).