N-(3-cyclohepta-1,3,6-trien-1-yl-2-methylpropyl)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-N'-methylethanimidamide

C23H32N2 — CID 146616467

IUPACN-(3-cyclohepta-1,3,6-trien-1-yl-2-methylpropyl)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-N'-methylethanimidamide
SMILESC=C/C(=C\C=C/C)C(=C)N(CC(C)CC1=CC=CCC=C1)/C(C)=N/C
InChIInChI=1S/C23H32N2/c1-7-9-16-23(8-2)20(4)25(21(5)24-6)18-19(3)17-22-14-12-10-11-13-15-22/h7-10,12-16,19H,2,4,11,17-18H2,1,3,5-6H3/b9-7-,23-16+,24-21+
InChIKeyJGRGTRMQHHGULR-UHXNJQBGSA-N
MW336.52 g/mol
LogP6.01
Rot. Bonds8

About N-(3-cyclohepta-1,3,6-trien-1-yl-2-methylpropyl)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-N'-methylethanimidamide

N-(3-cyclohepta-1,3,6-trien-1-yl-2-methylpropyl)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-N'-methylethanimidamide (PubChem CID 146616467) has the molecular formula C23H32N2 and a molecular weight of 336.52 g/mol. Its IUPAC name is N-(3-cyclohepta-1,3,6-trien-1-yl-2-methylpropyl)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-N'-methylethanimidamide.

Molecular Properties

Compound NameN-(3-cyclohepta-1,3,6-trien-1-yl-2-methylpropyl)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-N'-methylethanimidamide
PubChem CID146616467
Molecular FormulaC23H32N2
Molecular Weight336.52 g/mol
Exact Mass336.26
IUPAC NameN-(3-cyclohepta-1,3,6-trien-1-yl-2-methylpropyl)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-N'-methylethanimidamide
SMILESC=C/C(=C\C=C/C)C(=C)N(CC(C)CC1=CC=CCC=C1)/C(C)=N/C
InChIInChI=1S/C23H32N2/c1-7-9-16-23(8-2)20(4)25(21(5)24-6)18-19(3)17-22-14-12-10-11-13-15-22/h7-10,12-16,19H,2,4,11,17-18H2,1,3,5-6H3/b9-7-,23-16+,24-21+
InChIKeyJGRGTRMQHHGULR-UHXNJQBGSA-N
XLogP6.01
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 56.01
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-(3-cyclohepta-1,3,6-trien-1-yl-2-methylpropyl)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-N'-methylethanimidamide?
The IUPAC name of N-(3-cyclohepta-1,3,6-trien-1-yl-2-methylpropyl)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-N'-methylethanimidamide (CID 146616467) is N-(3-cyclohepta-1,3,6-trien-1-yl-2-methylpropyl)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-N'-methylethanimidamide.
What is the SMILES notation for N-(3-cyclohepta-1,3,6-trien-1-yl-2-methylpropyl)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-N'-methylethanimidamide?
The canonical SMILES for N-(3-cyclohepta-1,3,6-trien-1-yl-2-methylpropyl)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-N'-methylethanimidamide is C=C/C(=C\C=C/C)C(=C)N(CC(C)CC1=CC=CCC=C1)/C(C)=N/C.
What is the InChIKey of N-(3-cyclohepta-1,3,6-trien-1-yl-2-methylpropyl)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-N'-methylethanimidamide?
The InChIKey is JGRGTRMQHHGULR-UHXNJQBGSA-N. The full InChI is InChI=1S/C23H32N2/c1-7-9-16-23(8-2)20(4)25(21(5)24-6)18-19(3)17-22-14-12-10-11-13-15-22/h7-10,12-16,19H,2,4,11,17-18H2,1,3,5-6H3/b9-7-,23-16+,24-21+.
What are the key properties of N-(3-cyclohepta-1,3,6-trien-1-yl-2-methylpropyl)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-N'-methylethanimidamide?
N-(3-cyclohepta-1,3,6-trien-1-yl-2-methylpropyl)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-N'-methylethanimidamide has a molecular weight of 336.52 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohepta-1,3,6-trien-1-yl-2-methylpropyl)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-N'-methylethanimidamide is sourced from PubChem (CID 146616467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).