bis[[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy]-oxophosphanium

C26H40N2O3P+ — CID 174747842

IUPACbis[[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy]-oxophosphanium
SMILESCCC(O[P+](=O)OC(CC)C(N)(CC)c1ccc(C)cc1)C(N)(CC)c1ccc(C)cc1
InChIInChI=1S/C26H40N2O3P/c1-7-23(25(27,9-3)21-15-11-19(5)12-16-21)30-32(29)31-24(8-2)26(28,10-4)22-17-13-20(6)14-18-22/h11-18,23-24H,7-10,27-28H2,1-6H3/q+1
InChIKeyAJQWONDOWDKZDR-UHFFFAOYSA-N
MW459.59 g/mol
LogP6.38
Rot. Bonds12

About bis[[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy]-oxophosphanium

bis[[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy]-oxophosphanium (PubChem CID 174747842) has the molecular formula C26H40N2O3P+ and a molecular weight of 459.59 g/mol. Its IUPAC name is bis[[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy]-oxophosphanium
PubChem CID174747842
Molecular FormulaC26H40N2O3P+
Molecular Weight459.59 g/mol
Exact Mass459.28
IUPAC Namebis[[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy]-oxophosphanium
SMILESCCC(O[P+](=O)OC(CC)C(N)(CC)c1ccc(C)cc1)C(N)(CC)c1ccc(C)cc1
InChIInChI=1S/C26H40N2O3P/c1-7-23(25(27,9-3)21-15-11-19(5)12-16-21)30-32(29)31-24(8-2)26(28,10-4)22-17-13-20(6)14-18-22/h11-18,23-24H,7-10,27-28H2,1-6H3/q+1
InChIKeyAJQWONDOWDKZDR-UHFFFAOYSA-N
XLogP6.38
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy]-oxophosphanium?
The IUPAC name of bis[[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy]-oxophosphanium (CID 174747842) is bis[[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy]-oxophosphanium.
What is the SMILES notation for bis[[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy]-oxophosphanium?
The canonical SMILES for bis[[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy]-oxophosphanium is CCC(O[P+](=O)OC(CC)C(N)(CC)c1ccc(C)cc1)C(N)(CC)c1ccc(C)cc1.
What is the InChIKey of bis[[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy]-oxophosphanium?
The InChIKey is AJQWONDOWDKZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O3P/c1-7-23(25(27,9-3)21-15-11-19(5)12-16-21)30-32(29)31-24(8-2)26(28,10-4)22-17-13-20(6)14-18-22/h11-18,23-24H,7-10,27-28H2,1-6H3/q+1.
What are the key properties of bis[[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy]-oxophosphanium?
bis[[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy]-oxophosphanium has a molecular weight of 459.59 g/mol, XLogP of 6.38, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-amino-4-(4-methylphenyl)hexan-3-yl]oxy]-oxophosphanium is sourced from PubChem (CID 174747842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).