(2Z)-1-[(4aE)-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazin-1-yl]-N-methylpenta-2,4-dien-1-imine

C22H28N4 — CID 90183122

IUPAC(2Z)-1-[(4aE)-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazin-1-yl]-N-methylpenta-2,4-dien-1-imine
SMILESC=C/C=C\C(=N/C)C1=NN=C(C(=C/C)/N=C/C=C)/C2=C/CCCCCC12
InChIInChI=1S/C22H28N4/c1-5-8-15-20(23-4)22-18-14-12-10-9-11-13-17(18)21(25-26-22)19(7-3)24-16-6-2/h5-8,13,15-16,18H,1-2,9-12,14H2,3-4H3/b15-8-,17-13+,19-7-,23-20+,24-16+
InChIKeyYISAKGPDIHLQCS-PEZJKZOSSA-N
MW348.49 g/mol
LogP5.28
Rot. Bonds6

About (2Z)-1-[(4aE)-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazin-1-yl]-N-methylpenta-2,4-dien-1-imine

(2Z)-1-[(4aE)-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazin-1-yl]-N-methylpenta-2,4-dien-1-imine (PubChem CID 90183122) has the molecular formula C22H28N4 and a molecular weight of 348.49 g/mol. Its IUPAC name is (2Z)-1-[(4aE)-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazin-1-yl]-N-methylpenta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z)-1-[(4aE)-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazin-1-yl]-N-methylpenta-2,4-dien-1-imine
PubChem CID90183122
Molecular FormulaC22H28N4
Molecular Weight348.49 g/mol
Exact Mass348.23
IUPAC Name(2Z)-1-[(4aE)-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazin-1-yl]-N-methylpenta-2,4-dien-1-imine
SMILESC=C/C=C\C(=N/C)C1=NN=C(C(=C/C)/N=C/C=C)/C2=C/CCCCCC12
InChIInChI=1S/C22H28N4/c1-5-8-15-20(23-4)22-18-14-12-10-9-11-13-17(18)21(25-26-22)19(7-3)24-16-6-2/h5-8,13,15-16,18H,1-2,9-12,14H2,3-4H3/b15-8-,17-13+,19-7-,23-20+,24-16+
InChIKeyYISAKGPDIHLQCS-PEZJKZOSSA-N
XLogP5.28
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-[(4aE)-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazin-1-yl]-N-methylpenta-2,4-dien-1-imine?
The IUPAC name of (2Z)-1-[(4aE)-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazin-1-yl]-N-methylpenta-2,4-dien-1-imine (CID 90183122) is (2Z)-1-[(4aE)-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazin-1-yl]-N-methylpenta-2,4-dien-1-imine.
What is the SMILES notation for (2Z)-1-[(4aE)-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazin-1-yl]-N-methylpenta-2,4-dien-1-imine?
The canonical SMILES for (2Z)-1-[(4aE)-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazin-1-yl]-N-methylpenta-2,4-dien-1-imine is C=C/C=C\C(=N/C)C1=NN=C(C(=C/C)/N=C/C=C)/C2=C/CCCCCC12.
What is the InChIKey of (2Z)-1-[(4aE)-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazin-1-yl]-N-methylpenta-2,4-dien-1-imine?
The InChIKey is YISAKGPDIHLQCS-PEZJKZOSSA-N. The full InChI is InChI=1S/C22H28N4/c1-5-8-15-20(23-4)22-18-14-12-10-9-11-13-17(18)21(25-26-22)19(7-3)24-16-6-2/h5-8,13,15-16,18H,1-2,9-12,14H2,3-4H3/b15-8-,17-13+,19-7-,23-20+,24-16+.
What are the key properties of (2Z)-1-[(4aE)-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazin-1-yl]-N-methylpenta-2,4-dien-1-imine?
(2Z)-1-[(4aE)-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazin-1-yl]-N-methylpenta-2,4-dien-1-imine has a molecular weight of 348.49 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-[(4aE)-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazin-1-yl]-N-methylpenta-2,4-dien-1-imine is sourced from PubChem (CID 90183122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).