N-(2-hexyldecyl)-4-[2-hexyldecyl(octyl)amino]-N-octyl-2-(3-pyrrolidin-1-ylpropylamino)pent-4-enamide

C60H120N4O — CID 171073922

IUPACN-(2-hexyldecyl)-4-[2-hexyldecyl(octyl)amino]-N-octyl-2-(3-pyrrolidin-1-ylpropylamino)pent-4-enamide
SMILESC=C(CC(NCCCN1CCCC1)C(=O)N(CCCCCCCC)CC(CCCCCC)CCCCCCCC)N(CCCCCCCC)CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C60H120N4O/c1-8-14-20-26-30-36-45-57(43-34-24-18-12-5)54-63(51-38-32-28-22-16-10-3)56(7)53-59(61-47-42-50-62-48-40-41-49-62)60(65)64(52-39-33-29-23-17-11-4)55-58(44-35-25-19-13-6)46-37-31-27-21-15-9-2/h57-59,61H,7-55H2,1-6H3
InChIKeyAQCXSKKWQOPFPS-UHFFFAOYSA-N
MW913.65 g/mol
LogP17.86
Rot. Bonds51

About N-(2-hexyldecyl)-4-[2-hexyldecyl(octyl)amino]-N-octyl-2-(3-pyrrolidin-1-ylpropylamino)pent-4-enamide

N-(2-hexyldecyl)-4-[2-hexyldecyl(octyl)amino]-N-octyl-2-(3-pyrrolidin-1-ylpropylamino)pent-4-enamide (PubChem CID 171073922) has the molecular formula C60H120N4O and a molecular weight of 913.65 g/mol. Its IUPAC name is N-(2-hexyldecyl)-4-[2-hexyldecyl(octyl)amino]-N-octyl-2-(3-pyrrolidin-1-ylpropylamino)pent-4-enamide.

Molecular Properties

Compound NameN-(2-hexyldecyl)-4-[2-hexyldecyl(octyl)amino]-N-octyl-2-(3-pyrrolidin-1-ylpropylamino)pent-4-enamide
PubChem CID171073922
Molecular FormulaC60H120N4O
Molecular Weight913.65 g/mol
Exact Mass912.95
IUPAC NameN-(2-hexyldecyl)-4-[2-hexyldecyl(octyl)amino]-N-octyl-2-(3-pyrrolidin-1-ylpropylamino)pent-4-enamide
SMILESC=C(CC(NCCCN1CCCC1)C(=O)N(CCCCCCCC)CC(CCCCCC)CCCCCCCC)N(CCCCCCCC)CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C60H120N4O/c1-8-14-20-26-30-36-45-57(43-34-24-18-12-5)54-63(51-38-32-28-22-16-10-3)56(7)53-59(61-47-42-50-62-48-40-41-49-62)60(65)64(52-39-33-29-23-17-11-4)55-58(44-35-25-19-13-6)46-37-31-27-21-15-9-2/h57-59,61H,7-55H2,1-6H3
InChIKeyAQCXSKKWQOPFPS-UHFFFAOYSA-N
XLogP17.86
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds51
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.65
LogP ≤ 517.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hexyldecyl)-4-[2-hexyldecyl(octyl)amino]-N-octyl-2-(3-pyrrolidin-1-ylpropylamino)pent-4-enamide?
The IUPAC name of N-(2-hexyldecyl)-4-[2-hexyldecyl(octyl)amino]-N-octyl-2-(3-pyrrolidin-1-ylpropylamino)pent-4-enamide (CID 171073922) is N-(2-hexyldecyl)-4-[2-hexyldecyl(octyl)amino]-N-octyl-2-(3-pyrrolidin-1-ylpropylamino)pent-4-enamide.
What is the SMILES notation for N-(2-hexyldecyl)-4-[2-hexyldecyl(octyl)amino]-N-octyl-2-(3-pyrrolidin-1-ylpropylamino)pent-4-enamide?
The canonical SMILES for N-(2-hexyldecyl)-4-[2-hexyldecyl(octyl)amino]-N-octyl-2-(3-pyrrolidin-1-ylpropylamino)pent-4-enamide is C=C(CC(NCCCN1CCCC1)C(=O)N(CCCCCCCC)CC(CCCCCC)CCCCCCCC)N(CCCCCCCC)CC(CCCCCC)CCCCCCCC.
What is the InChIKey of N-(2-hexyldecyl)-4-[2-hexyldecyl(octyl)amino]-N-octyl-2-(3-pyrrolidin-1-ylpropylamino)pent-4-enamide?
The InChIKey is AQCXSKKWQOPFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H120N4O/c1-8-14-20-26-30-36-45-57(43-34-24-18-12-5)54-63(51-38-32-28-22-16-10-3)56(7)53-59(61-47-42-50-62-48-40-41-49-62)60(65)64(52-39-33-29-23-17-11-4)55-58(44-35-25-19-13-6)46-37-31-27-21-15-9-2/h57-59,61H,7-55H2,1-6H3.
What are the key properties of N-(2-hexyldecyl)-4-[2-hexyldecyl(octyl)amino]-N-octyl-2-(3-pyrrolidin-1-ylpropylamino)pent-4-enamide?
N-(2-hexyldecyl)-4-[2-hexyldecyl(octyl)amino]-N-octyl-2-(3-pyrrolidin-1-ylpropylamino)pent-4-enamide has a molecular weight of 913.65 g/mol, XLogP of 17.86, 51 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hexyldecyl)-4-[2-hexyldecyl(octyl)amino]-N-octyl-2-(3-pyrrolidin-1-ylpropylamino)pent-4-enamide is sourced from PubChem (CID 171073922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).