N-[(3E,5Z,8E)-7-methylidene-8-[(Z)-prop-1-enyl]dodeca-3,5,8,11-tetraen-4-yl]aniline

C22H27N — CID 143613407

IUPACN-[(3E,5Z,8E)-7-methylidene-8-[(Z)-prop-1-enyl]dodeca-3,5,8,11-tetraen-4-yl]aniline
SMILESC=CC/C=C(\C=C/C)C(=C)/C=C\C(=C/CC)Nc1ccccc1
InChIInChI=1S/C22H27N/c1-5-8-14-20(12-6-2)19(4)17-18-21(13-7-3)23-22-15-10-9-11-16-22/h5-6,9-18,23H,1,4,7-8H2,2-3H3/b12-6-,18-17-,20-14+,21-13+
InChIKeyYOGUWVVCZWXSNO-KQGROETCSA-N
MW305.47 g/mol
LogP6.58
Rot. Bonds9

About N-[(3E,5Z,8E)-7-methylidene-8-[(Z)-prop-1-enyl]dodeca-3,5,8,11-tetraen-4-yl]aniline

N-[(3E,5Z,8E)-7-methylidene-8-[(Z)-prop-1-enyl]dodeca-3,5,8,11-tetraen-4-yl]aniline (PubChem CID 143613407) has the molecular formula C22H27N and a molecular weight of 305.47 g/mol. Its IUPAC name is N-[(3E,5Z,8E)-7-methylidene-8-[(Z)-prop-1-enyl]dodeca-3,5,8,11-tetraen-4-yl]aniline.

Molecular Properties

Compound NameN-[(3E,5Z,8E)-7-methylidene-8-[(Z)-prop-1-enyl]dodeca-3,5,8,11-tetraen-4-yl]aniline
PubChem CID143613407
Molecular FormulaC22H27N
Molecular Weight305.47 g/mol
Exact Mass305.21
IUPAC NameN-[(3E,5Z,8E)-7-methylidene-8-[(Z)-prop-1-enyl]dodeca-3,5,8,11-tetraen-4-yl]aniline
SMILESC=CC/C=C(\C=C/C)C(=C)/C=C\C(=C/CC)Nc1ccccc1
InChIInChI=1S/C22H27N/c1-5-8-14-20(12-6-2)19(4)17-18-21(13-7-3)23-22-15-10-9-11-16-22/h5-6,9-18,23H,1,4,7-8H2,2-3H3/b12-6-,18-17-,20-14+,21-13+
InChIKeyYOGUWVVCZWXSNO-KQGROETCSA-N
XLogP6.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.47
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5Z,8E)-7-methylidene-8-[(Z)-prop-1-enyl]dodeca-3,5,8,11-tetraen-4-yl]aniline?
The IUPAC name of N-[(3E,5Z,8E)-7-methylidene-8-[(Z)-prop-1-enyl]dodeca-3,5,8,11-tetraen-4-yl]aniline (CID 143613407) is N-[(3E,5Z,8E)-7-methylidene-8-[(Z)-prop-1-enyl]dodeca-3,5,8,11-tetraen-4-yl]aniline.
What is the SMILES notation for N-[(3E,5Z,8E)-7-methylidene-8-[(Z)-prop-1-enyl]dodeca-3,5,8,11-tetraen-4-yl]aniline?
The canonical SMILES for N-[(3E,5Z,8E)-7-methylidene-8-[(Z)-prop-1-enyl]dodeca-3,5,8,11-tetraen-4-yl]aniline is C=CC/C=C(\C=C/C)C(=C)/C=C\C(=C/CC)Nc1ccccc1.
What is the InChIKey of N-[(3E,5Z,8E)-7-methylidene-8-[(Z)-prop-1-enyl]dodeca-3,5,8,11-tetraen-4-yl]aniline?
The InChIKey is YOGUWVVCZWXSNO-KQGROETCSA-N. The full InChI is InChI=1S/C22H27N/c1-5-8-14-20(12-6-2)19(4)17-18-21(13-7-3)23-22-15-10-9-11-16-22/h5-6,9-18,23H,1,4,7-8H2,2-3H3/b12-6-,18-17-,20-14+,21-13+.
What are the key properties of N-[(3E,5Z,8E)-7-methylidene-8-[(Z)-prop-1-enyl]dodeca-3,5,8,11-tetraen-4-yl]aniline?
N-[(3E,5Z,8E)-7-methylidene-8-[(Z)-prop-1-enyl]dodeca-3,5,8,11-tetraen-4-yl]aniline has a molecular weight of 305.47 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z,8E)-7-methylidene-8-[(Z)-prop-1-enyl]dodeca-3,5,8,11-tetraen-4-yl]aniline is sourced from PubChem (CID 143613407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).