N'-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-N-[(2Z,4E)-6-methyl-1-(methylideneamino)octa-2,4,7-trien-4-yl]ethanimidamide

C20H29N3 — CID 170229348

IUPACN'-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-N-[(2Z,4E)-6-methyl-1-(methylideneamino)octa-2,4,7-trien-4-yl]ethanimidamide
SMILESC=CC(/N=C(\C)NC(/C=C\CN=C)=C/C(C)C=C)=C(C)\C=C/C
InChIInChI=1S/C20H29N3/c1-8-12-17(5)20(10-3)23-18(6)22-19(13-11-14-21-7)15-16(4)9-2/h8-13,15-16H,2-3,7,14H2,1,4-6H3,(H,22,23)/b12-8-,13-11-,19-15+,20-17+
InChIKeyBAKNJUXSNVLTLQ-ZRCKHNCISA-N
MW311.47 g/mol
LogP4.99
Rot. Bonds9

About N'-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-N-[(2Z,4E)-6-methyl-1-(methylideneamino)octa-2,4,7-trien-4-yl]ethanimidamide

N'-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-N-[(2Z,4E)-6-methyl-1-(methylideneamino)octa-2,4,7-trien-4-yl]ethanimidamide (PubChem CID 170229348) has the molecular formula C20H29N3 and a molecular weight of 311.47 g/mol. Its IUPAC name is N'-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-N-[(2Z,4E)-6-methyl-1-(methylideneamino)octa-2,4,7-trien-4-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-N-[(2Z,4E)-6-methyl-1-(methylideneamino)octa-2,4,7-trien-4-yl]ethanimidamide
PubChem CID170229348
Molecular FormulaC20H29N3
Molecular Weight311.47 g/mol
Exact Mass311.24
IUPAC NameN'-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-N-[(2Z,4E)-6-methyl-1-(methylideneamino)octa-2,4,7-trien-4-yl]ethanimidamide
SMILESC=CC(/N=C(\C)NC(/C=C\CN=C)=C/C(C)C=C)=C(C)\C=C/C
InChIInChI=1S/C20H29N3/c1-8-12-17(5)20(10-3)23-18(6)22-19(13-11-14-21-7)15-16(4)9-2/h8-13,15-16H,2-3,7,14H2,1,4-6H3,(H,22,23)/b12-8-,13-11-,19-15+,20-17+
InChIKeyBAKNJUXSNVLTLQ-ZRCKHNCISA-N
XLogP4.99
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N'-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-N-[(2Z,4E)-6-methyl-1-(methylideneamino)octa-2,4,7-trien-4-yl]ethanimidamide?
The IUPAC name of N'-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-N-[(2Z,4E)-6-methyl-1-(methylideneamino)octa-2,4,7-trien-4-yl]ethanimidamide (CID 170229348) is N'-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-N-[(2Z,4E)-6-methyl-1-(methylideneamino)octa-2,4,7-trien-4-yl]ethanimidamide.
What is the SMILES notation for N'-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-N-[(2Z,4E)-6-methyl-1-(methylideneamino)octa-2,4,7-trien-4-yl]ethanimidamide?
The canonical SMILES for N'-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-N-[(2Z,4E)-6-methyl-1-(methylideneamino)octa-2,4,7-trien-4-yl]ethanimidamide is C=CC(/N=C(\C)NC(/C=C\CN=C)=C/C(C)C=C)=C(C)\C=C/C.
What is the InChIKey of N'-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-N-[(2Z,4E)-6-methyl-1-(methylideneamino)octa-2,4,7-trien-4-yl]ethanimidamide?
The InChIKey is BAKNJUXSNVLTLQ-ZRCKHNCISA-N. The full InChI is InChI=1S/C20H29N3/c1-8-12-17(5)20(10-3)23-18(6)22-19(13-11-14-21-7)15-16(4)9-2/h8-13,15-16H,2-3,7,14H2,1,4-6H3,(H,22,23)/b12-8-,13-11-,19-15+,20-17+.
What are the key properties of N'-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-N-[(2Z,4E)-6-methyl-1-(methylideneamino)octa-2,4,7-trien-4-yl]ethanimidamide?
N'-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-N-[(2Z,4E)-6-methyl-1-(methylideneamino)octa-2,4,7-trien-4-yl]ethanimidamide has a molecular weight of 311.47 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-N-[(2Z,4E)-6-methyl-1-(methylideneamino)octa-2,4,7-trien-4-yl]ethanimidamide is sourced from PubChem (CID 170229348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).