ethene;N'-[(4Z,6Z)-octa-4,6-dien-2-yl]-N-prop-1-en-2-ylcyclohepta-1,3,6-triene-1-carboximidamide

C21H30N2 — CID 145174461

IUPACethene;N'-[(4Z,6Z)-octa-4,6-dien-2-yl]-N-prop-1-en-2-ylcyclohepta-1,3,6-triene-1-carboximidamide
SMILESC=C.C=C(C)N/C(=N\C(C)C/C=C\C=C/C)C1=CC=CCC=C1
InChIInChI=1S/C19H26N2.C2H4/c1-5-6-7-10-13-17(4)21-19(20-16(2)3)18-14-11-8-9-12-15-18;1-2/h5-8,10-12,14-15,17H,2,9,13H2,1,3-4H3,(H,20,21);1-2H2/b6-5-,10-7-;
InChIKeyQIVNLLRLTFTKGI-LNWSVNOOSA-N
MW310.49 g/mol
LogP5.66
Rot. Bonds6

About ethene;N'-[(4Z,6Z)-octa-4,6-dien-2-yl]-N-prop-1-en-2-ylcyclohepta-1,3,6-triene-1-carboximidamide

ethene;N'-[(4Z,6Z)-octa-4,6-dien-2-yl]-N-prop-1-en-2-ylcyclohepta-1,3,6-triene-1-carboximidamide (PubChem CID 145174461) has the molecular formula C21H30N2 and a molecular weight of 310.49 g/mol. Its IUPAC name is ethene;N'-[(4Z,6Z)-octa-4,6-dien-2-yl]-N-prop-1-en-2-ylcyclohepta-1,3,6-triene-1-carboximidamide.

Molecular Properties

Compound Nameethene;N'-[(4Z,6Z)-octa-4,6-dien-2-yl]-N-prop-1-en-2-ylcyclohepta-1,3,6-triene-1-carboximidamide
PubChem CID145174461
Molecular FormulaC21H30N2
Molecular Weight310.49 g/mol
Exact Mass310.24
IUPAC Nameethene;N'-[(4Z,6Z)-octa-4,6-dien-2-yl]-N-prop-1-en-2-ylcyclohepta-1,3,6-triene-1-carboximidamide
SMILESC=C.C=C(C)N/C(=N\C(C)C/C=C\C=C/C)C1=CC=CCC=C1
InChIInChI=1S/C19H26N2.C2H4/c1-5-6-7-10-13-17(4)21-19(20-16(2)3)18-14-11-8-9-12-15-18;1-2/h5-8,10-12,14-15,17H,2,9,13H2,1,3-4H3,(H,20,21);1-2H2/b6-5-,10-7-;
InChIKeyQIVNLLRLTFTKGI-LNWSVNOOSA-N
XLogP5.66
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.49
LogP ≤ 55.66
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(1Z)-1-fluorobuta-1,3-dien-2-yl]-5-methylidene-4-[(1E,3Z)-penta-1,3-dienyl]-4H-pyrimidin-6-amine
CID 174028718
2-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 89230064
4-Cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-6-methyl-1,4-dihydropyrimidine
CID 89603847
6-ethenyl-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine
CID 90126466
N'-methyl-N-(2-methylcyclohepta-1,4,6-trien-1-yl)-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethanimidamide
CID 90949376
4-ethyl-2-methyl-6-[(1Z)-penta-1,3-dienyl]-1,4-dihydropyrimidine
CID 123186985
(5Z)-4,7-ditert-butyl-5-ethylidene-2-methyl-1,4-dihydro-1,3-diazepine
CID 123273723
2-methyl-8-methylidene-7-nona-3,6,8-trienyl-4-propyl-4,5-dihydro-1H-1,3-diazocine
CID 123682734
5-ethyl-3-methylidene-N-prop-1-en-2-ylpyrrol-2-amine
CID 123749804
(4R)-6-methyl-2-[(E)-pent-2-en-3-yl]-4-prop-2-enyl-1,4-dihydropyrimidine
CID 129208626
N-[(4Z,6Z)-6-methylocta-1,4,6-trien-2-yl]-N'-[(3E,5Z)-3-[(E)-prop-1-enyl]hepta-3,5-dien-2-yl]methanimidamide
CID 129294469
N',2-dimethyl-N-propan-2-ylcyclohexa-1,5-diene-1-carboximidamide
CID 130220199

Frequently Asked Questions

What is the IUPAC name of ethene;N'-[(4Z,6Z)-octa-4,6-dien-2-yl]-N-prop-1-en-2-ylcyclohepta-1,3,6-triene-1-carboximidamide?
The IUPAC name of ethene;N'-[(4Z,6Z)-octa-4,6-dien-2-yl]-N-prop-1-en-2-ylcyclohepta-1,3,6-triene-1-carboximidamide (CID 145174461) is ethene;N'-[(4Z,6Z)-octa-4,6-dien-2-yl]-N-prop-1-en-2-ylcyclohepta-1,3,6-triene-1-carboximidamide.
What is the SMILES notation for ethene;N'-[(4Z,6Z)-octa-4,6-dien-2-yl]-N-prop-1-en-2-ylcyclohepta-1,3,6-triene-1-carboximidamide?
The canonical SMILES for ethene;N'-[(4Z,6Z)-octa-4,6-dien-2-yl]-N-prop-1-en-2-ylcyclohepta-1,3,6-triene-1-carboximidamide is C=C.C=C(C)N/C(=N\C(C)C/C=C\C=C/C)C1=CC=CCC=C1.
What is the InChIKey of ethene;N'-[(4Z,6Z)-octa-4,6-dien-2-yl]-N-prop-1-en-2-ylcyclohepta-1,3,6-triene-1-carboximidamide?
The InChIKey is QIVNLLRLTFTKGI-LNWSVNOOSA-N. The full InChI is InChI=1S/C19H26N2.C2H4/c1-5-6-7-10-13-17(4)21-19(20-16(2)3)18-14-11-8-9-12-15-18;1-2/h5-8,10-12,14-15,17H,2,9,13H2,1,3-4H3,(H,20,21);1-2H2/b6-5-,10-7-;.
What are the key properties of ethene;N'-[(4Z,6Z)-octa-4,6-dien-2-yl]-N-prop-1-en-2-ylcyclohepta-1,3,6-triene-1-carboximidamide?
ethene;N'-[(4Z,6Z)-octa-4,6-dien-2-yl]-N-prop-1-en-2-ylcyclohepta-1,3,6-triene-1-carboximidamide has a molecular weight of 310.49 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;N'-[(4Z,6Z)-octa-4,6-dien-2-yl]-N-prop-1-en-2-ylcyclohepta-1,3,6-triene-1-carboximidamide is sourced from PubChem (CID 145174461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).