[(2E)-3-methyl-5-(2-nonoxyphenyl)penta-2,4-dienyl]-triphenylphosphanium bromide

C39H46BrOP — CID 160915974

IUPAC[(2E)-3-methyl-5-(2-nonoxyphenyl)penta-2,4-dienyl]-triphenylphosphanium bromide
SMILESCCCCCCCCCOc1ccccc1C=C/C(C)=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C39H46OP.BrH/c1-3-4-5-6-7-8-20-32-40-39-28-19-18-21-35(39)30-29-34(2)31-33-41(36-22-12-9-13-23-36,37-24-14-10-15-25-37)38-26-16-11-17-27-38;/h9-19,21-31H,3-8,20,32-33H2,1-2H3;1H/q+1;/p-1/b30-29?,34-31+;
InChIKeySRKFQPJPOPJPPQ-FOSODYRZSA-M
MW641.67 g/mol
LogP6.77
Rot. Bonds16

About [(2E)-3-methyl-5-(2-nonoxyphenyl)penta-2,4-dienyl]-triphenylphosphanium bromide

[(2E)-3-methyl-5-(2-nonoxyphenyl)penta-2,4-dienyl]-triphenylphosphanium bromide (PubChem CID 160915974) has the molecular formula C39H46BrOP and a molecular weight of 641.67 g/mol. Its IUPAC name is [(2E)-3-methyl-5-(2-nonoxyphenyl)penta-2,4-dienyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[(2E)-3-methyl-5-(2-nonoxyphenyl)penta-2,4-dienyl]-triphenylphosphanium bromide
PubChem CID160915974
Molecular FormulaC39H46BrOP
Molecular Weight641.67 g/mol
Exact Mass640.25
IUPAC Name[(2E)-3-methyl-5-(2-nonoxyphenyl)penta-2,4-dienyl]-triphenylphosphanium bromide
SMILESCCCCCCCCCOc1ccccc1C=C/C(C)=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C39H46OP.BrH/c1-3-4-5-6-7-8-20-32-40-39-28-19-18-21-35(39)30-29-34(2)31-33-41(36-22-12-9-13-23-36,37-24-14-10-15-25-37)38-26-16-11-17-27-38;/h9-19,21-31H,3-8,20,32-33H2,1-2H3;1H/q+1;/p-1/b30-29?,34-31+;
InChIKeySRKFQPJPOPJPPQ-FOSODYRZSA-M
XLogP6.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.67
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
[(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium
CID 135021083
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271
1-[(E)-2-bromoethenyl]-2-butoxybenzene
CID 165465465
[3,7-dimethyl-9-(2,3,4-trimethylphenyl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium
CID 88803855
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
(E)-2-methyl-3-(2-tetradecoxyphenyl)prop-2-enoic acid
CID 12636969
3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954
1-ethenyl-2-heptadecoxybenzene
CID 139672731
[(2E,4E)-5-[(4R)-4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium bromide
CID 134348773
1-(2-methylsulfanylethenyl)-2-pentoxybenzene
CID 66777650
(NZ)-N-[(2-heptoxyphenyl)methylidene]hydroxylamine
CID 112720770

Frequently Asked Questions

What is the IUPAC name of [(2E)-3-methyl-5-(2-nonoxyphenyl)penta-2,4-dienyl]-triphenylphosphanium bromide?
The IUPAC name of [(2E)-3-methyl-5-(2-nonoxyphenyl)penta-2,4-dienyl]-triphenylphosphanium bromide (CID 160915974) is [(2E)-3-methyl-5-(2-nonoxyphenyl)penta-2,4-dienyl]-triphenylphosphanium bromide.
What is the SMILES notation for [(2E)-3-methyl-5-(2-nonoxyphenyl)penta-2,4-dienyl]-triphenylphosphanium bromide?
The canonical SMILES for [(2E)-3-methyl-5-(2-nonoxyphenyl)penta-2,4-dienyl]-triphenylphosphanium bromide is CCCCCCCCCOc1ccccc1C=C/C(C)=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [(2E)-3-methyl-5-(2-nonoxyphenyl)penta-2,4-dienyl]-triphenylphosphanium bromide?
The InChIKey is SRKFQPJPOPJPPQ-FOSODYRZSA-M. The full InChI is InChI=1S/C39H46OP.BrH/c1-3-4-5-6-7-8-20-32-40-39-28-19-18-21-35(39)30-29-34(2)31-33-41(36-22-12-9-13-23-36,37-24-14-10-15-25-37)38-26-16-11-17-27-38;/h9-19,21-31H,3-8,20,32-33H2,1-2H3;1H/q+1;/p-1/b30-29?,34-31+;.
What are the key properties of [(2E)-3-methyl-5-(2-nonoxyphenyl)penta-2,4-dienyl]-triphenylphosphanium bromide?
[(2E)-3-methyl-5-(2-nonoxyphenyl)penta-2,4-dienyl]-triphenylphosphanium bromide has a molecular weight of 641.67 g/mol, XLogP of 6.77, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3-methyl-5-(2-nonoxyphenyl)penta-2,4-dienyl]-triphenylphosphanium bromide is sourced from PubChem (CID 160915974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).