(1E,3Z,5E)-N-methyl-N-[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-5-nitrohepta-1,3,5-trien-1-amine

C19H22N2O2 — CID 143685051

IUPAC(1E,3Z,5E)-N-methyl-N-[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-5-nitrohepta-1,3,5-trien-1-amine
SMILESC=C/C=C(\c1ccccc1C)N(C)/C=C/C=C\C(=C/C)[N+](=O)[O-]
InChIInChI=1S/C19H22N2O2/c1-5-11-19(18-14-8-7-12-16(18)3)20(4)15-10-9-13-17(6-2)21(22)23/h5-15H,1H2,2-4H3/b13-9-,15-10+,17-6+,19-11+
InChIKeyRIGNVQWLIWWSIU-CMKMUAEESA-N
MW310.40 g/mol
LogP4.70
Rot. Bonds7

About (1E,3Z,5E)-N-methyl-N-[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-5-nitrohepta-1,3,5-trien-1-amine

(1E,3Z,5E)-N-methyl-N-[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-5-nitrohepta-1,3,5-trien-1-amine (PubChem CID 143685051) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (1E,3Z,5E)-N-methyl-N-[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-5-nitrohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3Z,5E)-N-methyl-N-[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-5-nitrohepta-1,3,5-trien-1-amine
PubChem CID143685051
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(1E,3Z,5E)-N-methyl-N-[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-5-nitrohepta-1,3,5-trien-1-amine
SMILESC=C/C=C(\c1ccccc1C)N(C)/C=C/C=C\C(=C/C)[N+](=O)[O-]
InChIInChI=1S/C19H22N2O2/c1-5-11-19(18-14-8-7-12-16(18)3)20(4)15-10-9-13-17(6-2)21(22)23/h5-15H,1H2,2-4H3/b13-9-,15-10+,17-6+,19-11+
InChIKeyRIGNVQWLIWWSIU-CMKMUAEESA-N
XLogP4.70
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z,5E)-N-methyl-N-[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-5-nitrohepta-1,3,5-trien-1-amine?
The IUPAC name of (1E,3Z,5E)-N-methyl-N-[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-5-nitrohepta-1,3,5-trien-1-amine (CID 143685051) is (1E,3Z,5E)-N-methyl-N-[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-5-nitrohepta-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3Z,5E)-N-methyl-N-[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-5-nitrohepta-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3Z,5E)-N-methyl-N-[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-5-nitrohepta-1,3,5-trien-1-amine is C=C/C=C(\c1ccccc1C)N(C)/C=C/C=C\C(=C/C)[N+](=O)[O-].
What is the InChIKey of (1E,3Z,5E)-N-methyl-N-[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-5-nitrohepta-1,3,5-trien-1-amine?
The InChIKey is RIGNVQWLIWWSIU-CMKMUAEESA-N. The full InChI is InChI=1S/C19H22N2O2/c1-5-11-19(18-14-8-7-12-16(18)3)20(4)15-10-9-13-17(6-2)21(22)23/h5-15H,1H2,2-4H3/b13-9-,15-10+,17-6+,19-11+.
What are the key properties of (1E,3Z,5E)-N-methyl-N-[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-5-nitrohepta-1,3,5-trien-1-amine?
(1E,3Z,5E)-N-methyl-N-[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-5-nitrohepta-1,3,5-trien-1-amine has a molecular weight of 310.40 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5E)-N-methyl-N-[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-5-nitrohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 143685051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).