3-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-(methylideneamino)methylidene]-N'-methylbenzenecarboximidamide

C28H29N3 — CID 144989732

IUPAC3-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-(methylideneamino)methylidene]-N'-methylbenzenecarboximidamide
SMILESC=C/C=C(\C=C)c1cccc(/C(N=C)=N/C(=N\C)c2cccc(C(/C=C\C)=C/C)c2)c1
InChIInChI=1S/C28H29N3/c1-7-13-21(9-3)23-15-11-17-25(19-23)27(29-5)31-28(30-6)26-18-12-16-24(20-26)22(10-4)14-8-2/h7-20H,1,3,5H2,2,4,6H3/b14-8-,21-13+,22-10+,30-28-,31-27-
InChIKeyMDRRFWFLAOQFGX-PQTQFUQVSA-N
MW407.56 g/mol
LogP6.95
Rot. Bonds7

About 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-(methylideneamino)methylidene]-N'-methylbenzenecarboximidamide

3-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-(methylideneamino)methylidene]-N'-methylbenzenecarboximidamide (PubChem CID 144989732) has the molecular formula C28H29N3 and a molecular weight of 407.56 g/mol. Its IUPAC name is 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-(methylideneamino)methylidene]-N'-methylbenzenecarboximidamide.

Molecular Properties

Compound Name3-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-(methylideneamino)methylidene]-N'-methylbenzenecarboximidamide
PubChem CID144989732
Molecular FormulaC28H29N3
Molecular Weight407.56 g/mol
Exact Mass407.24
IUPAC Name3-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-(methylideneamino)methylidene]-N'-methylbenzenecarboximidamide
SMILESC=C/C=C(\C=C)c1cccc(/C(N=C)=N/C(=N\C)c2cccc(C(/C=C\C)=C/C)c2)c1
InChIInChI=1S/C28H29N3/c1-7-13-21(9-3)23-15-11-17-25(19-23)27(29-5)31-28(30-6)26-18-12-16-24(20-26)22(10-4)14-8-2/h7-20H,1,3,5H2,2,4,6H3/b14-8-,21-13+,22-10+,30-28-,31-27-
InChIKeyMDRRFWFLAOQFGX-PQTQFUQVSA-N
XLogP6.95
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylidene-N'-(N-methyl-C-phenylcarbonimidoyl)benzenecarboximidamide
CID 167044537
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]benzene
CID 144938700
1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene
CID 145073246
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-(4-methylphenyl)benzene;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(3-phenylphenyl)benzene)
CID 142053995
1-[(3E)-hexa-1,3,5-trien-3-yl]-3-prop-1-en-2-ylbenzene
CID 156839306
1-ethyl-3-[(3E,5E)-hepta-1,3,5-trien-4-yl]benzene
CID 145212494
3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid
CID 118859642
1-[(E)-but-2-en-2-yl]-3-[(3E)-penta-1,3-dien-3-yl]benzene
CID 145141155
N',3-dimethyl-N-methylidenebenzenecarboximidamide
CID 144989713
ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
CID 142347036
ethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]anthracene
CID 168994151
3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline
CID 123189179

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-(methylideneamino)methylidene]-N'-methylbenzenecarboximidamide?
The IUPAC name of 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-(methylideneamino)methylidene]-N'-methylbenzenecarboximidamide (CID 144989732) is 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-(methylideneamino)methylidene]-N'-methylbenzenecarboximidamide.
What is the SMILES notation for 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-(methylideneamino)methylidene]-N'-methylbenzenecarboximidamide?
The canonical SMILES for 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-(methylideneamino)methylidene]-N'-methylbenzenecarboximidamide is C=C/C=C(\C=C)c1cccc(/C(N=C)=N/C(=N\C)c2cccc(C(/C=C\C)=C/C)c2)c1.
What is the InChIKey of 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-(methylideneamino)methylidene]-N'-methylbenzenecarboximidamide?
The InChIKey is MDRRFWFLAOQFGX-PQTQFUQVSA-N. The full InChI is InChI=1S/C28H29N3/c1-7-13-21(9-3)23-15-11-17-25(19-23)27(29-5)31-28(30-6)26-18-12-16-24(20-26)22(10-4)14-8-2/h7-20H,1,3,5H2,2,4,6H3/b14-8-,21-13+,22-10+,30-28-,31-27-.
What are the key properties of 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-(methylideneamino)methylidene]-N'-methylbenzenecarboximidamide?
3-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-(methylideneamino)methylidene]-N'-methylbenzenecarboximidamide has a molecular weight of 407.56 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-(methylideneamino)methylidene]-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 144989732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).