(Z)-N-[(4E,6Z)-4-ethenyl-6-methylnona-1,2,4,6-tetraen-3-yl]but-2-en-1-imine

C16H21N — CID 88886230

IUPAC(Z)-N-[(4E,6Z)-4-ethenyl-6-methylnona-1,2,4,6-tetraen-3-yl]but-2-en-1-imine
SMILESC=C=C(/N=C/C=C\C)/C(C=C)=C/C(C)=C\CC
InChIInChI=1S/C16H21N/c1-6-10-12-17-16(9-4)15(8-3)13-14(5)11-7-2/h6,8,10-13H,3-4,7H2,1-2,5H3/b10-6-,14-11-,15-13+,17-12+
InChIKeyKZRLVCRORFGBFI-QCZXXOTQSA-N
MW227.35 g/mol
LogP4.77
Rot. Bonds6

About (Z)-N-[(4E,6Z)-4-ethenyl-6-methylnona-1,2,4,6-tetraen-3-yl]but-2-en-1-imine

(Z)-N-[(4E,6Z)-4-ethenyl-6-methylnona-1,2,4,6-tetraen-3-yl]but-2-en-1-imine (PubChem CID 88886230) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is (Z)-N-[(4E,6Z)-4-ethenyl-6-methylnona-1,2,4,6-tetraen-3-yl]but-2-en-1-imine.

Molecular Properties

Compound Name(Z)-N-[(4E,6Z)-4-ethenyl-6-methylnona-1,2,4,6-tetraen-3-yl]but-2-en-1-imine
PubChem CID88886230
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name(Z)-N-[(4E,6Z)-4-ethenyl-6-methylnona-1,2,4,6-tetraen-3-yl]but-2-en-1-imine
SMILESC=C=C(/N=C/C=C\C)/C(C=C)=C/C(C)=C\CC
InChIInChI=1S/C16H21N/c1-6-10-12-17-16(9-4)15(8-3)13-14(5)11-7-2/h6,8,10-13H,3-4,7H2,1-2,5H3/b10-6-,14-11-,15-13+,17-12+
InChIKeyKZRLVCRORFGBFI-QCZXXOTQSA-N
XLogP4.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (Z)-N-[(4E,6Z)-4-ethenyl-6-methylnona-1,2,4,6-tetraen-3-yl]but-2-en-1-imine?
The IUPAC name of (Z)-N-[(4E,6Z)-4-ethenyl-6-methylnona-1,2,4,6-tetraen-3-yl]but-2-en-1-imine (CID 88886230) is (Z)-N-[(4E,6Z)-4-ethenyl-6-methylnona-1,2,4,6-tetraen-3-yl]but-2-en-1-imine.
What is the SMILES notation for (Z)-N-[(4E,6Z)-4-ethenyl-6-methylnona-1,2,4,6-tetraen-3-yl]but-2-en-1-imine?
The canonical SMILES for (Z)-N-[(4E,6Z)-4-ethenyl-6-methylnona-1,2,4,6-tetraen-3-yl]but-2-en-1-imine is C=C=C(/N=C/C=C\C)/C(C=C)=C/C(C)=C\CC.
What is the InChIKey of (Z)-N-[(4E,6Z)-4-ethenyl-6-methylnona-1,2,4,6-tetraen-3-yl]but-2-en-1-imine?
The InChIKey is KZRLVCRORFGBFI-QCZXXOTQSA-N. The full InChI is InChI=1S/C16H21N/c1-6-10-12-17-16(9-4)15(8-3)13-14(5)11-7-2/h6,8,10-13H,3-4,7H2,1-2,5H3/b10-6-,14-11-,15-13+,17-12+.
What are the key properties of (Z)-N-[(4E,6Z)-4-ethenyl-6-methylnona-1,2,4,6-tetraen-3-yl]but-2-en-1-imine?
(Z)-N-[(4E,6Z)-4-ethenyl-6-methylnona-1,2,4,6-tetraen-3-yl]but-2-en-1-imine has a molecular weight of 227.35 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(4E,6Z)-4-ethenyl-6-methylnona-1,2,4,6-tetraen-3-yl]but-2-en-1-imine is sourced from PubChem (CID 88886230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).