ethane;4-[(E)-hex-2-en-3-yl]-N-methylidene-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide;N-methyl-4-[3-[(methylideneamino)methyl]-5-[(1E,3Z)-1-(prop-2-enylideneamino)octa-1,3,7-trien-2-yl]phenyl]aniline

C55H63N5 — CID 144772409

IUPACethane;4-[(E)-hex-2-en-3-yl]-N-methylidene-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide;N-methyl-4-[3-[(methylideneamino)methyl]-5-[(1E,3Z)-1-(prop-2-enylideneamino)octa-1,3,7-trien-2-yl]phenyl]aniline
SMILESC=C/C=N/C=C(\C=C/CCC=C)c1cc(CN=C)cc(-c2ccc(NC)cc2)c1.C=N/C(=N\Cc1ccc(-c2ccccc2)cc1)c1ccc(/C(=C/C)CCC)cc1.CC
InChIInChI=1S/C27H28N2.C26H29N3.C2H6/c1-4-9-22(5-2)24-16-18-26(19-17-24)27(28-3)29-20-21-12-14-25(15-13-21)23-10-7-6-8-11-23;1-5-7-8-9-10-23(20-29-15-6-2)25-17-21(19-27-3)16-24(18-25)22-11-13-26(28-4)14-12-22;1-2/h5-8,10-19H,3-4,9,20H2,1-2H3;5-6,9-18,20,28H,1-3,7-8,19H2,4H3;1-2H3/b22-5+,29-27-;10-9-,23-20+,29-15+;
InChIKeyKTTAIHGLMBEVBR-KAXLBTJBSA-N
MW794.14 g/mol
LogP14.95
Rot. Bonds18

About ethane;4-[(E)-hex-2-en-3-yl]-N-methylidene-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide;N-methyl-4-[3-[(methylideneamino)methyl]-5-[(1E,3Z)-1-(prop-2-enylideneamino)octa-1,3,7-trien-2-yl]phenyl]aniline

ethane;4-[(E)-hex-2-en-3-yl]-N-methylidene-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide;N-methyl-4-[3-[(methylideneamino)methyl]-5-[(1E,3Z)-1-(prop-2-enylideneamino)octa-1,3,7-trien-2-yl]phenyl]aniline (PubChem CID 144772409) has the molecular formula C55H63N5 and a molecular weight of 794.14 g/mol. Its IUPAC name is ethane;4-[(E)-hex-2-en-3-yl]-N-methylidene-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide;N-methyl-4-[3-[(methylideneamino)methyl]-5-[(1E,3Z)-1-(prop-2-enylideneamino)octa-1,3,7-trien-2-yl]phenyl]aniline.

Molecular Properties

Compound Nameethane;4-[(E)-hex-2-en-3-yl]-N-methylidene-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide;N-methyl-4-[3-[(methylideneamino)methyl]-5-[(1E,3Z)-1-(prop-2-enylideneamino)octa-1,3,7-trien-2-yl]phenyl]aniline
PubChem CID144772409
Molecular FormulaC55H63N5
Molecular Weight794.14 g/mol
Exact Mass793.51
IUPAC Nameethane;4-[(E)-hex-2-en-3-yl]-N-methylidene-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide;N-methyl-4-[3-[(methylideneamino)methyl]-5-[(1E,3Z)-1-(prop-2-enylideneamino)octa-1,3,7-trien-2-yl]phenyl]aniline
SMILESC=C/C=N/C=C(\C=C/CCC=C)c1cc(CN=C)cc(-c2ccc(NC)cc2)c1.C=N/C(=N\Cc1ccc(-c2ccccc2)cc1)c1ccc(/C(=C/C)CCC)cc1.CC
InChIInChI=1S/C27H28N2.C26H29N3.C2H6/c1-4-9-22(5-2)24-16-18-26(19-17-24)27(28-3)29-20-21-12-14-25(15-13-21)23-10-7-6-8-11-23;1-5-7-8-9-10-23(20-29-15-6-2)25-17-21(19-27-3)16-24(18-25)22-11-13-26(28-4)14-12-22;1-2/h5-8,10-19H,3-4,9,20H2,1-2H3;5-6,9-18,20,28H,1-3,7-8,19H2,4H3;1-2H3/b22-5+,29-27-;10-9-,23-20+,29-15+;
InChIKeyKTTAIHGLMBEVBR-KAXLBTJBSA-N
XLogP14.95
TPSA61.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.14
LogP ≤ 514.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-phenylphenyl]methyl]-N-methylidenebenzenecarboximidamide
CID 145237297
N'-benzyl-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-methylidenebenzenecarboximidamide
CID 142515914
N'-benzyl-3-[3-[3-[(3E,5Z)-hepta-3,5-dien-3-yl]phenyl]phenyl]-N-methylidenebenzenecarboximidamide
CID 145212078
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(3-methylphenyl)phenyl]benzenecarboximidamide
CID 142293920
4-cyclohexa-1,5-dien-1-yl-N-methylidene-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 145265295
N'-benzyl-N-methylidenebenzenecarboximidamide;N-[[3-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-2-yl]phenyl]methyl]methanimine
CID 145358373
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8-[3-(3-phenylcarbazol-9-yl)phenyl]dibenzofuran-3-carboximidamide
CID 155002394
N'-benzyl-4-dibenzofuran-3-yl-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 146395700
N-benzylmethanimine;ethane;N-methylidene-N'-(naphthalen-1-ylmethyl)benzenecarboximidamide
CID 145291848
N-benzylmethanimine;N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide
CID 142425047
N-benzylmethanimine;N'-[[3-[4-(2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]phenyl]methyl]-N-methylidenebenzenecarboximidamide
CID 144705722
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzenecarboximidamide
CID 170137559

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(E)-hex-2-en-3-yl]-N-methylidene-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide;N-methyl-4-[3-[(methylideneamino)methyl]-5-[(1E,3Z)-1-(prop-2-enylideneamino)octa-1,3,7-trien-2-yl]phenyl]aniline?
The IUPAC name of ethane;4-[(E)-hex-2-en-3-yl]-N-methylidene-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide;N-methyl-4-[3-[(methylideneamino)methyl]-5-[(1E,3Z)-1-(prop-2-enylideneamino)octa-1,3,7-trien-2-yl]phenyl]aniline (CID 144772409) is ethane;4-[(E)-hex-2-en-3-yl]-N-methylidene-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide;N-methyl-4-[3-[(methylideneamino)methyl]-5-[(1E,3Z)-1-(prop-2-enylideneamino)octa-1,3,7-trien-2-yl]phenyl]aniline.
What is the SMILES notation for ethane;4-[(E)-hex-2-en-3-yl]-N-methylidene-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide;N-methyl-4-[3-[(methylideneamino)methyl]-5-[(1E,3Z)-1-(prop-2-enylideneamino)octa-1,3,7-trien-2-yl]phenyl]aniline?
The canonical SMILES for ethane;4-[(E)-hex-2-en-3-yl]-N-methylidene-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide;N-methyl-4-[3-[(methylideneamino)methyl]-5-[(1E,3Z)-1-(prop-2-enylideneamino)octa-1,3,7-trien-2-yl]phenyl]aniline is C=C/C=N/C=C(\C=C/CCC=C)c1cc(CN=C)cc(-c2ccc(NC)cc2)c1.C=N/C(=N\Cc1ccc(-c2ccccc2)cc1)c1ccc(/C(=C/C)CCC)cc1.CC.
What is the InChIKey of ethane;4-[(E)-hex-2-en-3-yl]-N-methylidene-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide;N-methyl-4-[3-[(methylideneamino)methyl]-5-[(1E,3Z)-1-(prop-2-enylideneamino)octa-1,3,7-trien-2-yl]phenyl]aniline?
The InChIKey is KTTAIHGLMBEVBR-KAXLBTJBSA-N. The full InChI is InChI=1S/C27H28N2.C26H29N3.C2H6/c1-4-9-22(5-2)24-16-18-26(19-17-24)27(28-3)29-20-21-12-14-25(15-13-21)23-10-7-6-8-11-23;1-5-7-8-9-10-23(20-29-15-6-2)25-17-21(19-27-3)16-24(18-25)22-11-13-26(28-4)14-12-22;1-2/h5-8,10-19H,3-4,9,20H2,1-2H3;5-6,9-18,20,28H,1-3,7-8,19H2,4H3;1-2H3/b22-5+,29-27-;10-9-,23-20+,29-15+;.
What are the key properties of ethane;4-[(E)-hex-2-en-3-yl]-N-methylidene-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide;N-methyl-4-[3-[(methylideneamino)methyl]-5-[(1E,3Z)-1-(prop-2-enylideneamino)octa-1,3,7-trien-2-yl]phenyl]aniline?
ethane;4-[(E)-hex-2-en-3-yl]-N-methylidene-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide;N-methyl-4-[3-[(methylideneamino)methyl]-5-[(1E,3Z)-1-(prop-2-enylideneamino)octa-1,3,7-trien-2-yl]phenyl]aniline has a molecular weight of 794.14 g/mol, XLogP of 14.95, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(E)-hex-2-en-3-yl]-N-methylidene-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide;N-methyl-4-[3-[(methylideneamino)methyl]-5-[(1E,3Z)-1-(prop-2-enylideneamino)octa-1,3,7-trien-2-yl]phenyl]aniline is sourced from PubChem (CID 144772409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).