N-[(1E,3E)-6-[6-(2-diethoxyphosphanylethylamino)cyclohexa-1,5-dien-1-yl]-6-methylhepta-1,3-dienyl]aniline

C26H39N2O2P — CID 145493317

IUPACN-[(1E,3E)-6-[6-(2-diethoxyphosphanylethylamino)cyclohexa-1,5-dien-1-yl]-6-methylhepta-1,3-dienyl]aniline
SMILESCCOP(CCNC1=CCCC=C1C(C)(C)C/C=C/C=C/Nc1ccccc1)OCC
InChIInChI=1S/C26H39N2O2P/c1-5-29-31(30-6-2)22-21-28-25-18-12-11-17-24(25)26(3,4)19-13-8-14-20-27-23-15-9-7-10-16-23/h7-10,13-18,20,27-28H,5-6,11-12,19,21-22H2,1-4H3/b13-8+,20-14+
InChIKeyQLAIQEUEKYXDKY-PMMWVYMGSA-N
MW442.58 g/mol
LogP7.16
Rot. Bonds14

About N-[(1E,3E)-6-[6-(2-diethoxyphosphanylethylamino)cyclohexa-1,5-dien-1-yl]-6-methylhepta-1,3-dienyl]aniline

N-[(1E,3E)-6-[6-(2-diethoxyphosphanylethylamino)cyclohexa-1,5-dien-1-yl]-6-methylhepta-1,3-dienyl]aniline (PubChem CID 145493317) has the molecular formula C26H39N2O2P and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[(1E,3E)-6-[6-(2-diethoxyphosphanylethylamino)cyclohexa-1,5-dien-1-yl]-6-methylhepta-1,3-dienyl]aniline.

Molecular Properties

Compound NameN-[(1E,3E)-6-[6-(2-diethoxyphosphanylethylamino)cyclohexa-1,5-dien-1-yl]-6-methylhepta-1,3-dienyl]aniline
PubChem CID145493317
Molecular FormulaC26H39N2O2P
Molecular Weight442.58 g/mol
Exact Mass442.27
IUPAC NameN-[(1E,3E)-6-[6-(2-diethoxyphosphanylethylamino)cyclohexa-1,5-dien-1-yl]-6-methylhepta-1,3-dienyl]aniline
SMILESCCOP(CCNC1=CCCC=C1C(C)(C)C/C=C/C=C/Nc1ccccc1)OCC
InChIInChI=1S/C26H39N2O2P/c1-5-29-31(30-6-2)22-21-28-25-18-12-11-17-24(25)26(3,4)19-13-8-14-20-27-23-15-9-7-10-16-23/h7-10,13-18,20,27-28H,5-6,11-12,19,21-22H2,1-4H3/b13-8+,20-14+
InChIKeyQLAIQEUEKYXDKY-PMMWVYMGSA-N
XLogP7.16
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-diphenylpenta-1,3-diene-1,5-diamine;hydrochloride
CID 156769012
N,N'-diphenylhexa-1,3,5-triene-1,6-diamine;hydrochloride
CID 75086588
1-[(4E,6E)-7-anilino-2-methyl-1-phenylhepta-4,6-dien-2-yl]-N-propylnaphthalen-2-amine
CID 145488822
N-[(1E,3E)-hexa-1,3,5-trienyl]aniline
CID 88563341
N-diethoxyphosphanylaniline
CID 521336
benzene;bis(N-prop-1-enylaniline)
CID 70363490
N-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]aniline
CID 118027593
benzyl(diethoxy)phosphane
CID 13274714
[(E)-2-methyl-5-phenylpent-4-en-2-yl]benzene
CID 5370792
N-[(1E)-penta-1,4-dienyl]aniline
CID 142183076
8-anilinoocta-3,5,7-trien-2-ylidene(dimethyl)azanium
CID 123995798
dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate
CID 72578596

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-6-[6-(2-diethoxyphosphanylethylamino)cyclohexa-1,5-dien-1-yl]-6-methylhepta-1,3-dienyl]aniline?
The IUPAC name of N-[(1E,3E)-6-[6-(2-diethoxyphosphanylethylamino)cyclohexa-1,5-dien-1-yl]-6-methylhepta-1,3-dienyl]aniline (CID 145493317) is N-[(1E,3E)-6-[6-(2-diethoxyphosphanylethylamino)cyclohexa-1,5-dien-1-yl]-6-methylhepta-1,3-dienyl]aniline.
What is the SMILES notation for N-[(1E,3E)-6-[6-(2-diethoxyphosphanylethylamino)cyclohexa-1,5-dien-1-yl]-6-methylhepta-1,3-dienyl]aniline?
The canonical SMILES for N-[(1E,3E)-6-[6-(2-diethoxyphosphanylethylamino)cyclohexa-1,5-dien-1-yl]-6-methylhepta-1,3-dienyl]aniline is CCOP(CCNC1=CCCC=C1C(C)(C)C/C=C/C=C/Nc1ccccc1)OCC.
What is the InChIKey of N-[(1E,3E)-6-[6-(2-diethoxyphosphanylethylamino)cyclohexa-1,5-dien-1-yl]-6-methylhepta-1,3-dienyl]aniline?
The InChIKey is QLAIQEUEKYXDKY-PMMWVYMGSA-N. The full InChI is InChI=1S/C26H39N2O2P/c1-5-29-31(30-6-2)22-21-28-25-18-12-11-17-24(25)26(3,4)19-13-8-14-20-27-23-15-9-7-10-16-23/h7-10,13-18,20,27-28H,5-6,11-12,19,21-22H2,1-4H3/b13-8+,20-14+.
What are the key properties of N-[(1E,3E)-6-[6-(2-diethoxyphosphanylethylamino)cyclohexa-1,5-dien-1-yl]-6-methylhepta-1,3-dienyl]aniline?
N-[(1E,3E)-6-[6-(2-diethoxyphosphanylethylamino)cyclohexa-1,5-dien-1-yl]-6-methylhepta-1,3-dienyl]aniline has a molecular weight of 442.58 g/mol, XLogP of 7.16, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-6-[6-(2-diethoxyphosphanylethylamino)cyclohexa-1,5-dien-1-yl]-6-methylhepta-1,3-dienyl]aniline is sourced from PubChem (CID 145493317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).