N-[3-(dimethylamino)propyl]-N-[(3Z,22Z)-hexacosa-3,22,25-trien-13-yl]-2-hexyldecanamide

C47H90N2O — CID 142339862

IUPACN-[3-(dimethylamino)propyl]-N-[(3Z,22Z)-hexacosa-3,22,25-trien-13-yl]-2-hexyldecanamide
SMILESC=CC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CC)N(CCCN(C)C)C(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C47H90N2O/c1-7-11-15-19-22-24-26-28-30-33-37-42-46(41-36-32-29-27-25-23-20-16-12-8-2)49(44-38-43-48(5)6)47(50)45(39-34-18-14-10-4)40-35-31-21-17-13-9-3/h7,12,15-16,19,45-46H,1,8-11,13-14,17-18,20-44H2,2-6H3/b16-12-,19-15-
InChIKeyVXZPZBZRQMJPLT-MENHKMRYSA-N
MW699.25 g/mol
LogP14.81
Rot. Bonds39

About N-[3-(dimethylamino)propyl]-N-[(3Z,22Z)-hexacosa-3,22,25-trien-13-yl]-2-hexyldecanamide

N-[3-(dimethylamino)propyl]-N-[(3Z,22Z)-hexacosa-3,22,25-trien-13-yl]-2-hexyldecanamide (PubChem CID 142339862) has the molecular formula C47H90N2O and a molecular weight of 699.25 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-[(3Z,22Z)-hexacosa-3,22,25-trien-13-yl]-2-hexyldecanamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-[(3Z,22Z)-hexacosa-3,22,25-trien-13-yl]-2-hexyldecanamide
PubChem CID142339862
Molecular FormulaC47H90N2O
Molecular Weight699.25 g/mol
Exact Mass698.71
IUPAC NameN-[3-(dimethylamino)propyl]-N-[(3Z,22Z)-hexacosa-3,22,25-trien-13-yl]-2-hexyldecanamide
SMILESC=CC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CC)N(CCCN(C)C)C(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C47H90N2O/c1-7-11-15-19-22-24-26-28-30-33-37-42-46(41-36-32-29-27-25-23-20-16-12-8-2)49(44-38-43-48(5)6)47(50)45(39-34-18-14-10-4)40-35-31-21-17-13-9-3/h7,12,15-16,19,45-46H,1,8-11,13-14,17-18,20-44H2,2-6H3/b16-12-,19-15-
InChIKeyVXZPZBZRQMJPLT-MENHKMRYSA-N
XLogP14.81
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.25
LogP ≤ 514.81
H-Bond Donors ≤ 50
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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CID 129725684

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-[(3Z,22Z)-hexacosa-3,22,25-trien-13-yl]-2-hexyldecanamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-[(3Z,22Z)-hexacosa-3,22,25-trien-13-yl]-2-hexyldecanamide (CID 142339862) is N-[3-(dimethylamino)propyl]-N-[(3Z,22Z)-hexacosa-3,22,25-trien-13-yl]-2-hexyldecanamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-[(3Z,22Z)-hexacosa-3,22,25-trien-13-yl]-2-hexyldecanamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-[(3Z,22Z)-hexacosa-3,22,25-trien-13-yl]-2-hexyldecanamide is C=CC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CC)N(CCCN(C)C)C(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-[(3Z,22Z)-hexacosa-3,22,25-trien-13-yl]-2-hexyldecanamide?
The InChIKey is VXZPZBZRQMJPLT-MENHKMRYSA-N. The full InChI is InChI=1S/C47H90N2O/c1-7-11-15-19-22-24-26-28-30-33-37-42-46(41-36-32-29-27-25-23-20-16-12-8-2)49(44-38-43-48(5)6)47(50)45(39-34-18-14-10-4)40-35-31-21-17-13-9-3/h7,12,15-16,19,45-46H,1,8-11,13-14,17-18,20-44H2,2-6H3/b16-12-,19-15-.
What are the key properties of N-[3-(dimethylamino)propyl]-N-[(3Z,22Z)-hexacosa-3,22,25-trien-13-yl]-2-hexyldecanamide?
N-[3-(dimethylamino)propyl]-N-[(3Z,22Z)-hexacosa-3,22,25-trien-13-yl]-2-hexyldecanamide has a molecular weight of 699.25 g/mol, XLogP of 14.81, 39 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-[(3Z,22Z)-hexacosa-3,22,25-trien-13-yl]-2-hexyldecanamide is sourced from PubChem (CID 142339862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).