(3Z,5E,6Z)-6-[[(2Z)-2-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-4-methylpenta-2,4-dienylidene]amino]-5-ethylideneocta-1,3,6-trien-2-amine

C22H28N2 — CID 135294800

IUPAC(3Z,5E,6Z)-6-[[(2Z)-2-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-4-methylpenta-2,4-dienylidene]amino]-5-ethylideneocta-1,3,6-trien-2-amine
SMILESC=C(C)/C=C(\C=N\C(=C/C)C(/C=C\C(=C)N)=C\C)C1=C(C)C=C1C
InChIInChI=1S/C22H28N2/c1-8-19(11-10-18(7)23)21(9-2)24-14-20(12-15(3)4)22-16(5)13-17(22)6/h8-14H,3,7,23H2,1-2,4-6H3/b11-10-,19-8+,20-12+,21-9-,24-14+
InChIKeyQJMIEDMFGAZQFI-JLOJFQRVSA-N
MW320.48 g/mol
LogP5.71
Rot. Bonds7

About (3Z,5E,6Z)-6-[[(2Z)-2-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-4-methylpenta-2,4-dienylidene]amino]-5-ethylideneocta-1,3,6-trien-2-amine

(3Z,5E,6Z)-6-[[(2Z)-2-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-4-methylpenta-2,4-dienylidene]amino]-5-ethylideneocta-1,3,6-trien-2-amine (PubChem CID 135294800) has the molecular formula C22H28N2 and a molecular weight of 320.48 g/mol. Its IUPAC name is (3Z,5E,6Z)-6-[[(2Z)-2-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-4-methylpenta-2,4-dienylidene]amino]-5-ethylideneocta-1,3,6-trien-2-amine.

Molecular Properties

Compound Name(3Z,5E,6Z)-6-[[(2Z)-2-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-4-methylpenta-2,4-dienylidene]amino]-5-ethylideneocta-1,3,6-trien-2-amine
PubChem CID135294800
Molecular FormulaC22H28N2
Molecular Weight320.48 g/mol
Exact Mass320.23
IUPAC Name(3Z,5E,6Z)-6-[[(2Z)-2-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-4-methylpenta-2,4-dienylidene]amino]-5-ethylideneocta-1,3,6-trien-2-amine
SMILESC=C(C)/C=C(\C=N\C(=C/C)C(/C=C\C(=C)N)=C\C)C1=C(C)C=C1C
InChIInChI=1S/C22H28N2/c1-8-19(11-10-18(7)23)21(9-2)24-14-20(12-15(3)4)22-16(5)13-17(22)6/h8-14H,3,7,23H2,1-2,4-6H3/b11-10-,19-8+,20-12+,21-9-,24-14+
InChIKeyQJMIEDMFGAZQFI-JLOJFQRVSA-N
XLogP5.71
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z,5E,6Z)-6-[[(2Z)-2-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-4-methylpenta-2,4-dienylidene]amino]-5-ethylideneocta-1,3,6-trien-2-amine with MolForge

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Related Compounds

5-ethenyl-9-fluoro-2-methyl-10-N-methylidene-3-penta-1,3,4-trienyl-4-prop-1-enylideneundeca-2,5,8,10-tetraene-1,10-diimine
CID 123938860
(Z)-4-[(3E,4E,6Z)-3-ethylidene-6-methyl-4-prop-1-en-2-ylocta-1,4,6-trien-2-yl]imino-3-fluorobut-2-en-2-amine
CID 135244533
(2E)-2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-(fluoromethyl)hexa-2,5-dienimidoyl fluoride
CID 167120260
2-[[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclopenten-1-amine
CID 178040570
(3Z)-3-(methyliminomethyl)hexa-1,3-dien-2-amine
CID 60123978
(3Z)-3-(ethenyliminomethyl)hexa-1,3-dien-2-amine;yttrium
CID 60125184
(5Z,6E)-5-ethylidene-6-prop-2-enylidenepyridin-3-amine
CID 87171102
(1E)-1-[(4Z)-4-prop-2-enylidene-3-pyridinylidene]ethanamine
CID 89223414
3-methyl-2-methylidene-N-(3-methylidenehepta-1,4,6-trien-2-yl)hepta-3,5-dien-1-imine
CID 91217788
(Z)-1-[(7E)-3-methyl-4-azabicyclo[6.3.0]undeca-1,2,4,7,10-pentaen-7-yl]prop-1-en-2-amine
CID 117662519
(3E,5Z,7Z,9Z)-3-(ethylideneamino)-4-methylundeca-1,3,5,7,9-pentaene-2,6-diamine
CID 118213495
(3Z,5E)-N-[(3Z,5E)-5-ethenylocta-3,5-dien-4-yl]-N'-prop-2-enylidenehexa-3,5-diene-1,6-diimine
CID 118616228

Frequently Asked Questions

What is the IUPAC name of (3Z,5E,6Z)-6-[[(2Z)-2-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-4-methylpenta-2,4-dienylidene]amino]-5-ethylideneocta-1,3,6-trien-2-amine?
The IUPAC name of (3Z,5E,6Z)-6-[[(2Z)-2-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-4-methylpenta-2,4-dienylidene]amino]-5-ethylideneocta-1,3,6-trien-2-amine (CID 135294800) is (3Z,5E,6Z)-6-[[(2Z)-2-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-4-methylpenta-2,4-dienylidene]amino]-5-ethylideneocta-1,3,6-trien-2-amine.
What is the SMILES notation for (3Z,5E,6Z)-6-[[(2Z)-2-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-4-methylpenta-2,4-dienylidene]amino]-5-ethylideneocta-1,3,6-trien-2-amine?
The canonical SMILES for (3Z,5E,6Z)-6-[[(2Z)-2-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-4-methylpenta-2,4-dienylidene]amino]-5-ethylideneocta-1,3,6-trien-2-amine is C=C(C)/C=C(\C=N\C(=C/C)C(/C=C\C(=C)N)=C\C)C1=C(C)C=C1C.
What is the InChIKey of (3Z,5E,6Z)-6-[[(2Z)-2-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-4-methylpenta-2,4-dienylidene]amino]-5-ethylideneocta-1,3,6-trien-2-amine?
The InChIKey is QJMIEDMFGAZQFI-JLOJFQRVSA-N. The full InChI is InChI=1S/C22H28N2/c1-8-19(11-10-18(7)23)21(9-2)24-14-20(12-15(3)4)22-16(5)13-17(22)6/h8-14H,3,7,23H2,1-2,4-6H3/b11-10-,19-8+,20-12+,21-9-,24-14+.
What are the key properties of (3Z,5E,6Z)-6-[[(2Z)-2-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-4-methylpenta-2,4-dienylidene]amino]-5-ethylideneocta-1,3,6-trien-2-amine?
(3Z,5E,6Z)-6-[[(2Z)-2-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-4-methylpenta-2,4-dienylidene]amino]-5-ethylideneocta-1,3,6-trien-2-amine has a molecular weight of 320.48 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,6Z)-6-[[(2Z)-2-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-4-methylpenta-2,4-dienylidene]amino]-5-ethylideneocta-1,3,6-trien-2-amine is sourced from PubChem (CID 135294800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).