cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);hexafluorophosphate

C24H28F6FeNOP — CID 139255107

IUPACcyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);hexafluorophosphate
SMILESC#CCCCCOc1ccc(C[NH2+]Cc2ccc[cH-]2)cc1.F[P-](F)(F)(F)(F)F.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C19H22NO.C5H5.F6P.Fe/c1-2-3-4-7-14-21-19-12-10-18(11-13-19)16-20-15-17-8-5-6-9-17;1-2-4-5-3-1;1-7(2,3,4,5)6;/h1,5-6,8-13,20H,3-4,7,14-16H2;1-5H;;/q3*-1;+2/p+1
InChIKeyBOAOHNVQPLHQKQ-UHFFFAOYSA-O
MW547.30 g/mol
LogP7.64
Rot. Bonds9

About cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);hexafluorophosphate

cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);hexafluorophosphate (PubChem CID 139255107) has the molecular formula C24H28F6FeNOP and a molecular weight of 547.30 g/mol. Its IUPAC name is cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);hexafluorophosphate.

Molecular Properties

Compound Namecyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);hexafluorophosphate
PubChem CID139255107
Molecular FormulaC24H28F6FeNOP
Molecular Weight547.30 g/mol
Exact Mass547.12
IUPAC Namecyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);hexafluorophosphate
SMILESC#CCCCCOc1ccc(C[NH2+]Cc2ccc[cH-]2)cc1.F[P-](F)(F)(F)(F)F.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C19H22NO.C5H5.F6P.Fe/c1-2-3-4-7-14-21-19-12-10-18(11-13-19)16-20-15-17-8-5-6-9-17;1-2-4-5-3-1;1-7(2,3,4,5)6;/h1,5-6,8-13,20H,3-4,7,14-16H2;1-5H;;/q3*-1;+2/p+1
InChIKeyBOAOHNVQPLHQKQ-UHFFFAOYSA-O
XLogP7.64
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.30
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Benzyl-(4-benzyloxy-benzyl)-amine
CID 2756615
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-phenylmethanamine
CID 172448810
N-[(4-propoxyphenyl)methyl]butan-1-amine
CID 487842
N-[(4-butoxyphenyl)methyl]butan-1-amine
CID 487843
N-(4-ethoxybenzyl)-N-(4-fluorobenzyl)amine
CID 834407
Benzyl((4-propoxyphenyl)methyl)amine hydrochloride
CID 71758330
1-(4-ethoxyphenyl)-N-[(3-fluorophenyl)methyl]methanamine
CID 28970476
{[4-(Benzyloxy)phenyl]methyl}[(3-fluorophenyl)methyl]amine
CID 45790904
N-(4-Fluorobenzyl)-1-(4-(4-(trifluoromethyl)phenoxy)phenyl)methanamine
CID 58531607
N-[(2,4-difluorophenyl)methyl]-1-(4-ethoxyphenyl)methanamine
CID 61686756
N-[[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]methyl]ethanamine
CID 71052508
N-[[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 71052531

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);hexafluorophosphate?
The IUPAC name of cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);hexafluorophosphate (CID 139255107) is cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);hexafluorophosphate.
What is the SMILES notation for cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);hexafluorophosphate?
The canonical SMILES for cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);hexafluorophosphate is C#CCCCCOc1ccc(C[NH2+]Cc2ccc[cH-]2)cc1.F[P-](F)(F)(F)(F)F.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);hexafluorophosphate?
The InChIKey is BOAOHNVQPLHQKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22NO.C5H5.F6P.Fe/c1-2-3-4-7-14-21-19-12-10-18(11-13-19)16-20-15-17-8-5-6-9-17;1-2-4-5-3-1;1-7(2,3,4,5)6;/h1,5-6,8-13,20H,3-4,7,14-16H2;1-5H;;/q3*-1;+2/p+1.
What are the key properties of cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);hexafluorophosphate?
cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);hexafluorophosphate has a molecular weight of 547.30 g/mol, XLogP of 7.64, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);hexafluorophosphate is sourced from PubChem (CID 139255107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).