4-[(3E,5E,9Z,12E,14Z)-3-amino-7,12-dimethyl-8,11-dimethylidenehexadeca-1,3,5,9,12,14-hexaen-7-yl]aniline

C26H32N2 — CID 146643581

IUPAC4-[(3E,5E,9Z,12E,14Z)-3-amino-7,12-dimethyl-8,11-dimethylidenehexadeca-1,3,5,9,12,14-hexaen-7-yl]aniline
SMILESC=C/C(N)=C\C=C\C(C)(C(=C)/C=C\C(=C)/C(C)=C/C=C\C)c1ccc(N)cc1
InChIInChI=1S/C26H32N2/c1-7-9-11-20(3)21(4)13-14-22(5)26(6,19-10-12-24(27)8-2)23-15-17-25(28)18-16-23/h7-19H,2,4-5,27-28H2,1,3,6H3/b9-7-,14-13-,19-10+,20-11+,24-12+
InChIKeyOBRPTIRZUJWWSC-IEZVDAPJSA-N
MW372.56 g/mol
LogP6.30
Rot. Bonds9

About 4-[(3E,5E,9Z,12E,14Z)-3-amino-7,12-dimethyl-8,11-dimethylidenehexadeca-1,3,5,9,12,14-hexaen-7-yl]aniline

4-[(3E,5E,9Z,12E,14Z)-3-amino-7,12-dimethyl-8,11-dimethylidenehexadeca-1,3,5,9,12,14-hexaen-7-yl]aniline (PubChem CID 146643581) has the molecular formula C26H32N2 and a molecular weight of 372.56 g/mol. Its IUPAC name is 4-[(3E,5E,9Z,12E,14Z)-3-amino-7,12-dimethyl-8,11-dimethylidenehexadeca-1,3,5,9,12,14-hexaen-7-yl]aniline.

Molecular Properties

Compound Name4-[(3E,5E,9Z,12E,14Z)-3-amino-7,12-dimethyl-8,11-dimethylidenehexadeca-1,3,5,9,12,14-hexaen-7-yl]aniline
PubChem CID146643581
Molecular FormulaC26H32N2
Molecular Weight372.56 g/mol
Exact Mass372.26
IUPAC Name4-[(3E,5E,9Z,12E,14Z)-3-amino-7,12-dimethyl-8,11-dimethylidenehexadeca-1,3,5,9,12,14-hexaen-7-yl]aniline
SMILESC=C/C(N)=C\C=C\C(C)(C(=C)/C=C\C(=C)/C(C)=C/C=C\C)c1ccc(N)cc1
InChIInChI=1S/C26H32N2/c1-7-9-11-20(3)21(4)13-14-22(5)26(6,19-10-12-24(27)8-2)23-15-17-25(28)18-16-23/h7-19H,2,4-5,27-28H2,1,3,6H3/b9-7-,14-13-,19-10+,20-11+,24-12+
InChIKeyOBRPTIRZUJWWSC-IEZVDAPJSA-N
XLogP6.30
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.56
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E,9Z,12E,14Z)-3-amino-7,12-dimethyl-8,11-dimethylidenehexadeca-1,3,5,9,12,14-hexaen-7-yl]aniline?
The IUPAC name of 4-[(3E,5E,9Z,12E,14Z)-3-amino-7,12-dimethyl-8,11-dimethylidenehexadeca-1,3,5,9,12,14-hexaen-7-yl]aniline (CID 146643581) is 4-[(3E,5E,9Z,12E,14Z)-3-amino-7,12-dimethyl-8,11-dimethylidenehexadeca-1,3,5,9,12,14-hexaen-7-yl]aniline.
What is the SMILES notation for 4-[(3E,5E,9Z,12E,14Z)-3-amino-7,12-dimethyl-8,11-dimethylidenehexadeca-1,3,5,9,12,14-hexaen-7-yl]aniline?
The canonical SMILES for 4-[(3E,5E,9Z,12E,14Z)-3-amino-7,12-dimethyl-8,11-dimethylidenehexadeca-1,3,5,9,12,14-hexaen-7-yl]aniline is C=C/C(N)=C\C=C\C(C)(C(=C)/C=C\C(=C)/C(C)=C/C=C\C)c1ccc(N)cc1.
What is the InChIKey of 4-[(3E,5E,9Z,12E,14Z)-3-amino-7,12-dimethyl-8,11-dimethylidenehexadeca-1,3,5,9,12,14-hexaen-7-yl]aniline?
The InChIKey is OBRPTIRZUJWWSC-IEZVDAPJSA-N. The full InChI is InChI=1S/C26H32N2/c1-7-9-11-20(3)21(4)13-14-22(5)26(6,19-10-12-24(27)8-2)23-15-17-25(28)18-16-23/h7-19H,2,4-5,27-28H2,1,3,6H3/b9-7-,14-13-,19-10+,20-11+,24-12+.
What are the key properties of 4-[(3E,5E,9Z,12E,14Z)-3-amino-7,12-dimethyl-8,11-dimethylidenehexadeca-1,3,5,9,12,14-hexaen-7-yl]aniline?
4-[(3E,5E,9Z,12E,14Z)-3-amino-7,12-dimethyl-8,11-dimethylidenehexadeca-1,3,5,9,12,14-hexaen-7-yl]aniline has a molecular weight of 372.56 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5E,9Z,12E,14Z)-3-amino-7,12-dimethyl-8,11-dimethylidenehexadeca-1,3,5,9,12,14-hexaen-7-yl]aniline is sourced from PubChem (CID 146643581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).