6-[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]hexyl-triphenylphosphanium

C32H37NOP+ — CID 170077048

IUPAC6-[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]hexyl-triphenylphosphanium
SMILESC=C/C(=C\C=C/C)C(=O)NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H36NOP/c1-3-5-19-28(4-2)32(34)33-26-17-6-7-18-27-35(29-20-11-8-12-21-29,30-22-13-9-14-23-30)31-24-15-10-16-25-31/h3-5,8-16,19-25H,2,6-7,17-18,26-27H2,1H3/p+1/b5-3-,28-19+
InChIKeyWIRDINDXXAVFRU-NXPBVSJYSA-O
MW482.63 g/mol
LogP6.35
Rot. Bonds13

About 6-[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]hexyl-triphenylphosphanium

6-[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]hexyl-triphenylphosphanium (PubChem CID 170077048) has the molecular formula C32H37NOP+ and a molecular weight of 482.63 g/mol. Its IUPAC name is 6-[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]hexyl-triphenylphosphanium.

Molecular Properties

Compound Name6-[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]hexyl-triphenylphosphanium
PubChem CID170077048
Molecular FormulaC32H37NOP+
Molecular Weight482.63 g/mol
Exact Mass482.26
IUPAC Name6-[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]hexyl-triphenylphosphanium
SMILESC=C/C(=C\C=C/C)C(=O)NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H36NOP/c1-3-5-19-28(4-2)32(34)33-26-17-6-7-18-27-35(29-20-11-8-12-21-29,30-22-13-9-14-23-30)31-24-15-10-16-25-31/h3-5,8-16,19-25H,2,6-7,17-18,26-27H2,1H3/p+1/b5-3-,28-19+
InChIKeyWIRDINDXXAVFRU-NXPBVSJYSA-O
XLogP6.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]hexyl-triphenylphosphanium?
The IUPAC name of 6-[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]hexyl-triphenylphosphanium (CID 170077048) is 6-[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]hexyl-triphenylphosphanium.
What is the SMILES notation for 6-[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]hexyl-triphenylphosphanium?
The canonical SMILES for 6-[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]hexyl-triphenylphosphanium is C=C/C(=C\C=C/C)C(=O)NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]hexyl-triphenylphosphanium?
The InChIKey is WIRDINDXXAVFRU-NXPBVSJYSA-O. The full InChI is InChI=1S/C32H36NOP/c1-3-5-19-28(4-2)32(34)33-26-17-6-7-18-27-35(29-20-11-8-12-21-29,30-22-13-9-14-23-30)31-24-15-10-16-25-31/h3-5,8-16,19-25H,2,6-7,17-18,26-27H2,1H3/p+1/b5-3-,28-19+.
What are the key properties of 6-[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]hexyl-triphenylphosphanium?
6-[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]hexyl-triphenylphosphanium has a molecular weight of 482.63 g/mol, XLogP of 6.35, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]hexyl-triphenylphosphanium is sourced from PubChem (CID 170077048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).