(E)-3-methyl-2-(pentacosylamino)octadec-4-en-1-ol

C44H89NO — CID 130336780

IUPAC(E)-3-methyl-2-(pentacosylamino)octadec-4-en-1-ol
SMILESCCCCCCCCCCCCC/C=C/C(C)C(CO)NCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H89NO/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45-44(42-46)43(3)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2/h38,40,43-46H,4-37,39,41-42H2,1-3H3/b40-38+
InChIKeyIIFXCICEAYFIRP-OGSMZCTISA-N
MW648.20 g/mol
LogP14.82
Rot. Bonds40

About (E)-3-methyl-2-(pentacosylamino)octadec-4-en-1-ol

(E)-3-methyl-2-(pentacosylamino)octadec-4-en-1-ol (PubChem CID 130336780) has the molecular formula C44H89NO and a molecular weight of 648.20 g/mol. Its IUPAC name is (E)-3-methyl-2-(pentacosylamino)octadec-4-en-1-ol.

Molecular Properties

Compound Name(E)-3-methyl-2-(pentacosylamino)octadec-4-en-1-ol
PubChem CID130336780
Molecular FormulaC44H89NO
Molecular Weight648.20 g/mol
Exact Mass647.69
IUPAC Name(E)-3-methyl-2-(pentacosylamino)octadec-4-en-1-ol
SMILESCCCCCCCCCCCCC/C=C/C(C)C(CO)NCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H89NO/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45-44(42-46)43(3)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2/h38,40,43-46H,4-37,39,41-42H2,1-3H3/b40-38+
InChIKeyIIFXCICEAYFIRP-OGSMZCTISA-N
XLogP14.82
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.20
LogP ≤ 514.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-2-(pentacosylamino)octadec-4-en-1-ol?
The IUPAC name of (E)-3-methyl-2-(pentacosylamino)octadec-4-en-1-ol (CID 130336780) is (E)-3-methyl-2-(pentacosylamino)octadec-4-en-1-ol.
What is the SMILES notation for (E)-3-methyl-2-(pentacosylamino)octadec-4-en-1-ol?
The canonical SMILES for (E)-3-methyl-2-(pentacosylamino)octadec-4-en-1-ol is CCCCCCCCCCCCC/C=C/C(C)C(CO)NCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (E)-3-methyl-2-(pentacosylamino)octadec-4-en-1-ol?
The InChIKey is IIFXCICEAYFIRP-OGSMZCTISA-N. The full InChI is InChI=1S/C44H89NO/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45-44(42-46)43(3)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2/h38,40,43-46H,4-37,39,41-42H2,1-3H3/b40-38+.
What are the key properties of (E)-3-methyl-2-(pentacosylamino)octadec-4-en-1-ol?
(E)-3-methyl-2-(pentacosylamino)octadec-4-en-1-ol has a molecular weight of 648.20 g/mol, XLogP of 14.82, 40 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-2-(pentacosylamino)octadec-4-en-1-ol is sourced from PubChem (CID 130336780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).