(1E,3Z)-5-[[(1S)-1-phenylethyl]iminomethyl]-2-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]hexa-1,3,5-trien-1-amine

C34H40N4O2 — CID 87527218

IUPAC(1E,3Z)-5-[[(1S)-1-phenylethyl]iminomethyl]-2-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]hexa-1,3,5-trien-1-amine
SMILESC=C(/C=C\C(=C/N)OCCCCCOc1ccc(/C=N/[C@@H](C)c2ccccc2)nc1)/C=N/[C@@H](C)c1ccccc1
InChIInChI=1S/C34H40N4O2/c1-27(24-36-28(2)30-13-7-4-8-14-30)17-19-33(23-35)39-21-11-6-12-22-40-34-20-18-32(38-26-34)25-37-29(3)31-15-9-5-10-16-31/h4-5,7-10,13-20,23-26,28-29H,1,6,11-12,21-22,35H2,2-3H3/b19-17-,33-23+,36-24+,37-25+/t28-,29-/m0/s1
InChIKeyITZKZJDKSQWPRS-MFCIDSHYSA-N
MW536.72 g/mol
LogP7.57
Rot. Bonds16

About (1E,3Z)-5-[[(1S)-1-phenylethyl]iminomethyl]-2-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]hexa-1,3,5-trien-1-amine

(1E,3Z)-5-[[(1S)-1-phenylethyl]iminomethyl]-2-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]hexa-1,3,5-trien-1-amine (PubChem CID 87527218) has the molecular formula C34H40N4O2 and a molecular weight of 536.72 g/mol. Its IUPAC name is (1E,3Z)-5-[[(1S)-1-phenylethyl]iminomethyl]-2-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]hexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3Z)-5-[[(1S)-1-phenylethyl]iminomethyl]-2-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]hexa-1,3,5-trien-1-amine
PubChem CID87527218
Molecular FormulaC34H40N4O2
Molecular Weight536.72 g/mol
Exact Mass536.32
IUPAC Name(1E,3Z)-5-[[(1S)-1-phenylethyl]iminomethyl]-2-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]hexa-1,3,5-trien-1-amine
SMILESC=C(/C=C\C(=C/N)OCCCCCOc1ccc(/C=N/[C@@H](C)c2ccccc2)nc1)/C=N/[C@@H](C)c1ccccc1
InChIInChI=1S/C34H40N4O2/c1-27(24-36-28(2)30-13-7-4-8-14-30)17-19-33(23-35)39-21-11-6-12-22-40-34-20-18-32(38-26-34)25-37-29(3)31-15-9-5-10-16-31/h4-5,7-10,13-20,23-26,28-29H,1,6,11-12,21-22,35H2,2-3H3/b19-17-,33-23+,36-24+,37-25+/t28-,29-/m0/s1
InChIKeyITZKZJDKSQWPRS-MFCIDSHYSA-N
XLogP7.57
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E,3Z)-5-[[(1S)-1-phenylethyl]iminomethyl]-2-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]hexa-1,3,5-trien-1-amine with MolForge

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Related Compounds

(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol
CID 53491370
bis(iron(2+));tris(N-[(1R)-1-phenyl-2-phenylmethoxyethyl]-1-[5-[5-[[6-[[(1R)-1-phenyl-2-phenylmethoxyethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);tetraperchlorate
CID 56597814
2-[[(1R)-1-phenylethyl]iminomethyl]-5-propoxyphenol
CID 135682513
[4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-octoxybenzoate
CID 101460975
1-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]methanimine
CID 778491
2-(1-ethoxyethenyl)-5-propan-2-yloxypyridine
CID 169004083
5-(2-methylpropoxy)-2-[(E)-2-phenylethenyl]pyridine
CID 129451859
5-(9-prop-2-enoyloxynonoxy)pyridine-2-carboxylic acid
CID 59683870
1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene
CID 154513847
dec-9-enyl N-(1-phenylethyl)carbamate
CID 596192
(5-hept-6-enoxy-2-pyridinyl)methanamine
CID 107006235
1-(2,5-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]methanimine
CID 10849591

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-5-[[(1S)-1-phenylethyl]iminomethyl]-2-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]hexa-1,3,5-trien-1-amine?
The IUPAC name of (1E,3Z)-5-[[(1S)-1-phenylethyl]iminomethyl]-2-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]hexa-1,3,5-trien-1-amine (CID 87527218) is (1E,3Z)-5-[[(1S)-1-phenylethyl]iminomethyl]-2-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]hexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3Z)-5-[[(1S)-1-phenylethyl]iminomethyl]-2-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]hexa-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3Z)-5-[[(1S)-1-phenylethyl]iminomethyl]-2-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]hexa-1,3,5-trien-1-amine is C=C(/C=C\C(=C/N)OCCCCCOc1ccc(/C=N/[C@@H](C)c2ccccc2)nc1)/C=N/[C@@H](C)c1ccccc1.
What is the InChIKey of (1E,3Z)-5-[[(1S)-1-phenylethyl]iminomethyl]-2-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]hexa-1,3,5-trien-1-amine?
The InChIKey is ITZKZJDKSQWPRS-MFCIDSHYSA-N. The full InChI is InChI=1S/C34H40N4O2/c1-27(24-36-28(2)30-13-7-4-8-14-30)17-19-33(23-35)39-21-11-6-12-22-40-34-20-18-32(38-26-34)25-37-29(3)31-15-9-5-10-16-31/h4-5,7-10,13-20,23-26,28-29H,1,6,11-12,21-22,35H2,2-3H3/b19-17-,33-23+,36-24+,37-25+/t28-,29-/m0/s1.
What are the key properties of (1E,3Z)-5-[[(1S)-1-phenylethyl]iminomethyl]-2-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]hexa-1,3,5-trien-1-amine?
(1E,3Z)-5-[[(1S)-1-phenylethyl]iminomethyl]-2-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]hexa-1,3,5-trien-1-amine has a molecular weight of 536.72 g/mol, XLogP of 7.57, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-5-[[(1S)-1-phenylethyl]iminomethyl]-2-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 87527218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).