4-[1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]cyclohexyl]-N-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]-N-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]aniline

C37H49N — CID 144887935

IUPAC4-[1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]cyclohexyl]-N-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]-N-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]aniline
SMILESC/C=C\C(C)=C/C=C/C1(c2ccc(N(C(/C=C\C(C)=C/C)=C/C)C(/C=C\C)=C/C=C/C)cc2)CCCCC1
InChIInChI=1S/C37H49N/c1-8-13-21-35(19-10-3)38(34(12-5)25-22-31(6)11-4)36-26-23-33(24-27-36)37(28-15-14-16-29-37)30-17-20-32(7)18-9-2/h8-13,17-27,30H,14-16,28-29H2,1-7H3/b13-8+,18-9-,19-10-,25-22-,30-17+,31-11-,32-20-,34-12+,35-21+
InChIKeySMZGMNBSQQFFBJ-KCEFINNUSA-N
MW507.81 g/mol
LogP11.24
Rot. Bonds11

About 4-[1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]cyclohexyl]-N-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]-N-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]aniline

4-[1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]cyclohexyl]-N-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]-N-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]aniline (PubChem CID 144887935) has the molecular formula C37H49N and a molecular weight of 507.81 g/mol. Its IUPAC name is 4-[1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]cyclohexyl]-N-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]-N-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]aniline.

Molecular Properties

Compound Name4-[1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]cyclohexyl]-N-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]-N-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]aniline
PubChem CID144887935
Molecular FormulaC37H49N
Molecular Weight507.81 g/mol
Exact Mass507.39
IUPAC Name4-[1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]cyclohexyl]-N-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]-N-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]aniline
SMILESC/C=C\C(C)=C/C=C/C1(c2ccc(N(C(/C=C\C(C)=C/C)=C/C)C(/C=C\C)=C/C=C/C)cc2)CCCCC1
InChIInChI=1S/C37H49N/c1-8-13-21-35(19-10-3)38(34(12-5)25-22-31(6)11-4)36-26-23-33(24-27-36)37(28-15-14-16-29-37)30-17-20-32(7)18-9-2/h8-13,17-27,30H,14-16,28-29H2,1-7H3/b13-8+,18-9-,19-10-,25-22-,30-17+,31-11-,32-20-,34-12+,35-21+
InChIKeySMZGMNBSQQFFBJ-KCEFINNUSA-N
XLogP11.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.81
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]cyclohexyl]-N-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]-N-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]cyclohexyl]-N-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]-N-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]aniline?
The IUPAC name of 4-[1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]cyclohexyl]-N-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]-N-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]aniline (CID 144887935) is 4-[1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]cyclohexyl]-N-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]-N-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]aniline.
What is the SMILES notation for 4-[1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]cyclohexyl]-N-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]-N-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]aniline?
The canonical SMILES for 4-[1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]cyclohexyl]-N-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]-N-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]aniline is C/C=C\C(C)=C/C=C/C1(c2ccc(N(C(/C=C\C(C)=C/C)=C/C)C(/C=C\C)=C/C=C/C)cc2)CCCCC1.
What is the InChIKey of 4-[1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]cyclohexyl]-N-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]-N-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]aniline?
The InChIKey is SMZGMNBSQQFFBJ-KCEFINNUSA-N. The full InChI is InChI=1S/C37H49N/c1-8-13-21-35(19-10-3)38(34(12-5)25-22-31(6)11-4)36-26-23-33(24-27-36)37(28-15-14-16-29-37)30-17-20-32(7)18-9-2/h8-13,17-27,30H,14-16,28-29H2,1-7H3/b13-8+,18-9-,19-10-,25-22-,30-17+,31-11-,32-20-,34-12+,35-21+.
What are the key properties of 4-[1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]cyclohexyl]-N-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]-N-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]aniline?
4-[1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]cyclohexyl]-N-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]-N-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]aniline has a molecular weight of 507.81 g/mol, XLogP of 11.24, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]cyclohexyl]-N-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]-N-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]aniline is sourced from PubChem (CID 144887935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).