4-cyclohexa-1,3-dien-1-yl-N-hexa-1,3,5-trien-2-yl-N-methyl-N'-(methylideneamino)cyclohex-3-ene-1-carboximidamide

C21H27N3 — CID 123335021

IUPAC4-cyclohexa-1,3-dien-1-yl-N-hexa-1,3,5-trien-2-yl-N-methyl-N'-(methylideneamino)cyclohex-3-ene-1-carboximidamide
SMILESC=CC=CC(=C)N(C)/C(=N/N=C)C1CC=C(C2=CC=CCC2)CC1
InChIInChI=1S/C21H27N3/c1-5-6-10-17(2)24(4)21(23-22-3)20-15-13-19(14-16-20)18-11-8-7-9-12-18/h5-8,10-11,13,20H,1-3,9,12,14-16H2,4H3/b10-6?,23-21+
InChIKeyONOLDUQCVKDSPD-WNLKWHBXSA-N
MW321.47 g/mol
LogP5.19
Rot. Bonds6

About 4-cyclohexa-1,3-dien-1-yl-N-hexa-1,3,5-trien-2-yl-N-methyl-N'-(methylideneamino)cyclohex-3-ene-1-carboximidamide

4-cyclohexa-1,3-dien-1-yl-N-hexa-1,3,5-trien-2-yl-N-methyl-N'-(methylideneamino)cyclohex-3-ene-1-carboximidamide (PubChem CID 123335021) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-N-hexa-1,3,5-trien-2-yl-N-methyl-N'-(methylideneamino)cyclohex-3-ene-1-carboximidamide.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-yl-N-hexa-1,3,5-trien-2-yl-N-methyl-N'-(methylideneamino)cyclohex-3-ene-1-carboximidamide
PubChem CID123335021
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC Name4-cyclohexa-1,3-dien-1-yl-N-hexa-1,3,5-trien-2-yl-N-methyl-N'-(methylideneamino)cyclohex-3-ene-1-carboximidamide
SMILESC=CC=CC(=C)N(C)/C(=N/N=C)C1CC=C(C2=CC=CCC2)CC1
InChIInChI=1S/C21H27N3/c1-5-6-10-17(2)24(4)21(23-22-3)20-15-13-19(14-16-20)18-11-8-7-9-12-18/h5-8,10-11,13,20H,1-3,9,12,14-16H2,4H3/b10-6?,23-21+
InChIKeyONOLDUQCVKDSPD-WNLKWHBXSA-N
XLogP5.19
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.47
LogP ≤ 55.19
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-N-hexa-1,3,5-trien-2-yl-N-methyl-N'-(methylideneamino)cyclohex-3-ene-1-carboximidamide?
The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-N-hexa-1,3,5-trien-2-yl-N-methyl-N'-(methylideneamino)cyclohex-3-ene-1-carboximidamide (CID 123335021) is 4-cyclohexa-1,3-dien-1-yl-N-hexa-1,3,5-trien-2-yl-N-methyl-N'-(methylideneamino)cyclohex-3-ene-1-carboximidamide.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-N-hexa-1,3,5-trien-2-yl-N-methyl-N'-(methylideneamino)cyclohex-3-ene-1-carboximidamide?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-N-hexa-1,3,5-trien-2-yl-N-methyl-N'-(methylideneamino)cyclohex-3-ene-1-carboximidamide is C=CC=CC(=C)N(C)/C(=N/N=C)C1CC=C(C2=CC=CCC2)CC1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-N-hexa-1,3,5-trien-2-yl-N-methyl-N'-(methylideneamino)cyclohex-3-ene-1-carboximidamide?
The InChIKey is ONOLDUQCVKDSPD-WNLKWHBXSA-N. The full InChI is InChI=1S/C21H27N3/c1-5-6-10-17(2)24(4)21(23-22-3)20-15-13-19(14-16-20)18-11-8-7-9-12-18/h5-8,10-11,13,20H,1-3,9,12,14-16H2,4H3/b10-6?,23-21+.
What are the key properties of 4-cyclohexa-1,3-dien-1-yl-N-hexa-1,3,5-trien-2-yl-N-methyl-N'-(methylideneamino)cyclohex-3-ene-1-carboximidamide?
4-cyclohexa-1,3-dien-1-yl-N-hexa-1,3,5-trien-2-yl-N-methyl-N'-(methylideneamino)cyclohex-3-ene-1-carboximidamide has a molecular weight of 321.47 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-yl-N-hexa-1,3,5-trien-2-yl-N-methyl-N'-(methylideneamino)cyclohex-3-ene-1-carboximidamide is sourced from PubChem (CID 123335021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).