2-[(5Z,7Z,9Z)-6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-4-methylundeca-5,7,9-trien-2-yl]aniline

C23H32N2 — CID 135228871

IUPAC2-[(5Z,7Z,9Z)-6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-4-methylundeca-5,7,9-trien-2-yl]aniline
SMILESC/C=C\C=C/C(=C/C(C)CC(C)c1ccccc1N)/C(C)=C/N=C/C
InChIInChI=1S/C23H32N2/c1-6-8-9-12-21(20(5)17-25-7-2)16-18(3)15-19(4)22-13-10-11-14-23(22)24/h6-14,16-19H,15,24H2,1-5H3/b8-6-,12-9-,20-17+,21-16-,25-7+
InChIKeyVSAUFAVIOVJKIV-NPBLCNRNSA-N
MW336.52 g/mol
LogP6.45
Rot. Bonds8

About 2-[(5Z,7Z,9Z)-6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-4-methylundeca-5,7,9-trien-2-yl]aniline

2-[(5Z,7Z,9Z)-6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-4-methylundeca-5,7,9-trien-2-yl]aniline (PubChem CID 135228871) has the molecular formula C23H32N2 and a molecular weight of 336.52 g/mol. Its IUPAC name is 2-[(5Z,7Z,9Z)-6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-4-methylundeca-5,7,9-trien-2-yl]aniline.

Molecular Properties

Compound Name2-[(5Z,7Z,9Z)-6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-4-methylundeca-5,7,9-trien-2-yl]aniline
PubChem CID135228871
Molecular FormulaC23H32N2
Molecular Weight336.52 g/mol
Exact Mass336.26
IUPAC Name2-[(5Z,7Z,9Z)-6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-4-methylundeca-5,7,9-trien-2-yl]aniline
SMILESC/C=C\C=C/C(=C/C(C)CC(C)c1ccccc1N)/C(C)=C/N=C/C
InChIInChI=1S/C23H32N2/c1-6-8-9-12-21(20(5)17-25-7-2)16-18(3)15-19(4)22-13-10-11-14-23(22)24/h6-14,16-19H,15,24H2,1-5H3/b8-6-,12-9-,20-17+,21-16-,25-7+
InChIKeyVSAUFAVIOVJKIV-NPBLCNRNSA-N
XLogP6.45
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-[(5Z,7Z,9Z)-6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-4-methylundeca-5,7,9-trien-2-yl]aniline?
The IUPAC name of 2-[(5Z,7Z,9Z)-6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-4-methylundeca-5,7,9-trien-2-yl]aniline (CID 135228871) is 2-[(5Z,7Z,9Z)-6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-4-methylundeca-5,7,9-trien-2-yl]aniline.
What is the SMILES notation for 2-[(5Z,7Z,9Z)-6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-4-methylundeca-5,7,9-trien-2-yl]aniline?
The canonical SMILES for 2-[(5Z,7Z,9Z)-6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-4-methylundeca-5,7,9-trien-2-yl]aniline is C/C=C\C=C/C(=C/C(C)CC(C)c1ccccc1N)/C(C)=C/N=C/C.
What is the InChIKey of 2-[(5Z,7Z,9Z)-6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-4-methylundeca-5,7,9-trien-2-yl]aniline?
The InChIKey is VSAUFAVIOVJKIV-NPBLCNRNSA-N. The full InChI is InChI=1S/C23H32N2/c1-6-8-9-12-21(20(5)17-25-7-2)16-18(3)15-19(4)22-13-10-11-14-23(22)24/h6-14,16-19H,15,24H2,1-5H3/b8-6-,12-9-,20-17+,21-16-,25-7+.
What are the key properties of 2-[(5Z,7Z,9Z)-6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-4-methylundeca-5,7,9-trien-2-yl]aniline?
2-[(5Z,7Z,9Z)-6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-4-methylundeca-5,7,9-trien-2-yl]aniline has a molecular weight of 336.52 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z,7Z,9Z)-6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]-4-methylundeca-5,7,9-trien-2-yl]aniline is sourced from PubChem (CID 135228871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).