N-[3-(dimethylamino)propyl]-2-(2,2-dimethyl-3-oxopropyl)-2-methyl-4-(2-oxopyrrolidin-1-yl)hexanamide;dodecyl-dimethyl-[3-(methylamino)propyl]azanium;chloride

C39H80ClN5O3 — CID 159275486

IUPACN-[3-(dimethylamino)propyl]-2-(2,2-dimethyl-3-oxopropyl)-2-methyl-4-(2-oxopyrrolidin-1-yl)hexanamide;dodecyl-dimethyl-[3-(methylamino)propyl]azanium;chloride
SMILESCCC(CC(C)(CC(C)(C)C=O)C(=O)NCCCN(C)C)N1CCCC1=O.CCCCCCCCCCCC[N+](C)(C)CCCNC.[Cl-]
InChIInChI=1S/C21H39N3O3.C18H41N2.ClH/c1-7-17(24-13-8-10-18(24)26)14-21(4,15-20(2,3)16-25)19(27)22-11-9-12-23(5)6;1-5-6-7-8-9-10-11-12-13-14-17-20(3,4)18-15-16-19-2;/h16-17H,7-15H2,1-6H3,(H,22,27);19H,5-18H2,1-4H3;1H/q;+1;/p-1
InChIKeyPPOYLYBEJFQKBK-UHFFFAOYSA-M
MW702.55 g/mol
LogP4.06
Rot. Bonds27

About N-[3-(dimethylamino)propyl]-2-(2,2-dimethyl-3-oxopropyl)-2-methyl-4-(2-oxopyrrolidin-1-yl)hexanamide;dodecyl-dimethyl-[3-(methylamino)propyl]azanium;chloride

N-[3-(dimethylamino)propyl]-2-(2,2-dimethyl-3-oxopropyl)-2-methyl-4-(2-oxopyrrolidin-1-yl)hexanamide;dodecyl-dimethyl-[3-(methylamino)propyl]azanium;chloride (PubChem CID 159275486) has the molecular formula C39H80ClN5O3 and a molecular weight of 702.55 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-(2,2-dimethyl-3-oxopropyl)-2-methyl-4-(2-oxopyrrolidin-1-yl)hexanamide;dodecyl-dimethyl-[3-(methylamino)propyl]azanium;chloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-(2,2-dimethyl-3-oxopropyl)-2-methyl-4-(2-oxopyrrolidin-1-yl)hexanamide;dodecyl-dimethyl-[3-(methylamino)propyl]azanium;chloride
PubChem CID159275486
Molecular FormulaC39H80ClN5O3
Molecular Weight702.55 g/mol
Exact Mass701.59
IUPAC NameN-[3-(dimethylamino)propyl]-2-(2,2-dimethyl-3-oxopropyl)-2-methyl-4-(2-oxopyrrolidin-1-yl)hexanamide;dodecyl-dimethyl-[3-(methylamino)propyl]azanium;chloride
SMILESCCC(CC(C)(CC(C)(C)C=O)C(=O)NCCCN(C)C)N1CCCC1=O.CCCCCCCCCCCC[N+](C)(C)CCCNC.[Cl-]
InChIInChI=1S/C21H39N3O3.C18H41N2.ClH/c1-7-17(24-13-8-10-18(24)26)14-21(4,15-20(2,3)16-25)19(27)22-11-9-12-23(5)6;1-5-6-7-8-9-10-11-12-13-14-17-20(3,4)18-15-16-19-2;/h16-17H,7-15H2,1-6H3,(H,22,27);19H,5-18H2,1-4H3;1H/q;+1;/p-1
InChIKeyPPOYLYBEJFQKBK-UHFFFAOYSA-M
XLogP4.06
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.55
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-(2,2-dimethyl-3-oxopropyl)-2-methyl-4-(2-oxopyrrolidin-1-yl)hexanamide;dodecyl-dimethyl-[3-(methylamino)propyl]azanium;chloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-(2,2-dimethyl-3-oxopropyl)-2-methyl-4-(2-oxopyrrolidin-1-yl)hexanamide;dodecyl-dimethyl-[3-(methylamino)propyl]azanium;chloride (CID 159275486) is N-[3-(dimethylamino)propyl]-2-(2,2-dimethyl-3-oxopropyl)-2-methyl-4-(2-oxopyrrolidin-1-yl)hexanamide;dodecyl-dimethyl-[3-(methylamino)propyl]azanium;chloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-(2,2-dimethyl-3-oxopropyl)-2-methyl-4-(2-oxopyrrolidin-1-yl)hexanamide;dodecyl-dimethyl-[3-(methylamino)propyl]azanium;chloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-(2,2-dimethyl-3-oxopropyl)-2-methyl-4-(2-oxopyrrolidin-1-yl)hexanamide;dodecyl-dimethyl-[3-(methylamino)propyl]azanium;chloride is CCC(CC(C)(CC(C)(C)C=O)C(=O)NCCCN(C)C)N1CCCC1=O.CCCCCCCCCCCC[N+](C)(C)CCCNC.[Cl-].
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-(2,2-dimethyl-3-oxopropyl)-2-methyl-4-(2-oxopyrrolidin-1-yl)hexanamide;dodecyl-dimethyl-[3-(methylamino)propyl]azanium;chloride?
The InChIKey is PPOYLYBEJFQKBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H39N3O3.C18H41N2.ClH/c1-7-17(24-13-8-10-18(24)26)14-21(4,15-20(2,3)16-25)19(27)22-11-9-12-23(5)6;1-5-6-7-8-9-10-11-12-13-14-17-20(3,4)18-15-16-19-2;/h16-17H,7-15H2,1-6H3,(H,22,27);19H,5-18H2,1-4H3;1H/q;+1;/p-1.
What are the key properties of N-[3-(dimethylamino)propyl]-2-(2,2-dimethyl-3-oxopropyl)-2-methyl-4-(2-oxopyrrolidin-1-yl)hexanamide;dodecyl-dimethyl-[3-(methylamino)propyl]azanium;chloride?
N-[3-(dimethylamino)propyl]-2-(2,2-dimethyl-3-oxopropyl)-2-methyl-4-(2-oxopyrrolidin-1-yl)hexanamide;dodecyl-dimethyl-[3-(methylamino)propyl]azanium;chloride has a molecular weight of 702.55 g/mol, XLogP of 4.06, 27 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-(2,2-dimethyl-3-oxopropyl)-2-methyl-4-(2-oxopyrrolidin-1-yl)hexanamide;dodecyl-dimethyl-[3-(methylamino)propyl]azanium;chloride is sourced from PubChem (CID 159275486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).