N'-[(Z,2E)-2-ethylidenehept-3-enyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methylcyclohexanecarboximidamide

C23H36N2 — CID 166885722

IUPACN'-[(Z,2E)-2-ethylidenehept-3-enyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methylcyclohexanecarboximidamide
SMILESC=C/C=C\C(=C)N(C)/C(=N\CC(/C=C\CCC)=C/C)C1CCCCC1
InChIInChI=1S/C23H36N2/c1-6-9-12-16-21(8-3)19-24-23(22-17-13-11-14-18-22)25(5)20(4)15-10-7-2/h7-8,10,12,15-16,22H,2,4,6,9,11,13-14,17-19H2,1,3,5H3/b15-10-,16-12-,21-8+,24-23-
InChIKeyJXZVYNBBLXYONP-BZNBSVPKSA-N
MW340.56 g/mol
LogP6.46
Rot. Bonds9

About N'-[(Z,2E)-2-ethylidenehept-3-enyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methylcyclohexanecarboximidamide

N'-[(Z,2E)-2-ethylidenehept-3-enyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methylcyclohexanecarboximidamide (PubChem CID 166885722) has the molecular formula C23H36N2 and a molecular weight of 340.56 g/mol. Its IUPAC name is N'-[(Z,2E)-2-ethylidenehept-3-enyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methylcyclohexanecarboximidamide.

Molecular Properties

Compound NameN'-[(Z,2E)-2-ethylidenehept-3-enyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methylcyclohexanecarboximidamide
PubChem CID166885722
Molecular FormulaC23H36N2
Molecular Weight340.56 g/mol
Exact Mass340.29
IUPAC NameN'-[(Z,2E)-2-ethylidenehept-3-enyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methylcyclohexanecarboximidamide
SMILESC=C/C=C\C(=C)N(C)/C(=N\CC(/C=C\CCC)=C/C)C1CCCCC1
InChIInChI=1S/C23H36N2/c1-6-9-12-16-21(8-3)19-24-23(22-17-13-11-14-18-22)25(5)20(4)15-10-7-2/h7-8,10,12,15-16,22H,2,4,6,9,11,13-14,17-19H2,1,3,5H3/b15-10-,16-12-,21-8+,24-23-
InChIKeyJXZVYNBBLXYONP-BZNBSVPKSA-N
XLogP6.46
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.56
LogP ≤ 56.46
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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Frequently Asked Questions

What is the IUPAC name of N'-[(Z,2E)-2-ethylidenehept-3-enyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methylcyclohexanecarboximidamide?
The IUPAC name of N'-[(Z,2E)-2-ethylidenehept-3-enyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methylcyclohexanecarboximidamide (CID 166885722) is N'-[(Z,2E)-2-ethylidenehept-3-enyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methylcyclohexanecarboximidamide.
What is the SMILES notation for N'-[(Z,2E)-2-ethylidenehept-3-enyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methylcyclohexanecarboximidamide?
The canonical SMILES for N'-[(Z,2E)-2-ethylidenehept-3-enyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methylcyclohexanecarboximidamide is C=C/C=C\C(=C)N(C)/C(=N\CC(/C=C\CCC)=C/C)C1CCCCC1.
What is the InChIKey of N'-[(Z,2E)-2-ethylidenehept-3-enyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methylcyclohexanecarboximidamide?
The InChIKey is JXZVYNBBLXYONP-BZNBSVPKSA-N. The full InChI is InChI=1S/C23H36N2/c1-6-9-12-16-21(8-3)19-24-23(22-17-13-11-14-18-22)25(5)20(4)15-10-7-2/h7-8,10,12,15-16,22H,2,4,6,9,11,13-14,17-19H2,1,3,5H3/b15-10-,16-12-,21-8+,24-23-.
What are the key properties of N'-[(Z,2E)-2-ethylidenehept-3-enyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methylcyclohexanecarboximidamide?
N'-[(Z,2E)-2-ethylidenehept-3-enyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methylcyclohexanecarboximidamide has a molecular weight of 340.56 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z,2E)-2-ethylidenehept-3-enyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methylcyclohexanecarboximidamide is sourced from PubChem (CID 166885722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).