2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium

C51H103N7O11+2 — CID 91013466

IUPAC2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium
SMILESCCC(C)(C)C(=O)NCCC[N+](C)(C)C(=O)[O-].CCC(C)(C)C(=O)OCCN(C)C.CCC(CC(C)(C)C(=O)OCC[N+](C)(C)C)C(=O)NCNC(=O)C(CC)CC(C)(C)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C29H56N4O6.C12H24N2O3.C10H21NO2/c1-13-22(19-28(3,4)26(36)38-17-15-32(7,8)9)24(34)30-21-31-25(35)23(14-2)20-29(5,6)27(37)39-18-16-33(10,11)12;1-6-12(2,3)10(15)13-8-7-9-14(4,5)11(16)17;1-6-10(2,3)9(12)13-8-7-11(4)5/h22-23H,13-21H2,1-12H3;6-9H2,1-5H3,(H-,13,15,16,17);6-8H2,1-5H3/p+2
InChIKeyNTPRMTFPFYSLSB-UHFFFAOYSA-P
MW990.42 g/mol
LogP4.44
Rot. Bonds29

About 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium

2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium (PubChem CID 91013466) has the molecular formula C51H103N7O11+2 and a molecular weight of 990.42 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium
PubChem CID91013466
Molecular FormulaC51H103N7O11+2
Molecular Weight990.42 g/mol
Exact Mass989.77
IUPAC Name2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium
SMILESCCC(C)(C)C(=O)NCCC[N+](C)(C)C(=O)[O-].CCC(C)(C)C(=O)OCCN(C)C.CCC(CC(C)(C)C(=O)OCC[N+](C)(C)C)C(=O)NCNC(=O)C(CC)CC(C)(C)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C29H56N4O6.C12H24N2O3.C10H21NO2/c1-13-22(19-28(3,4)26(36)38-17-15-32(7,8)9)24(34)30-21-31-25(35)23(14-2)20-29(5,6)27(37)39-18-16-33(10,11)12;1-6-12(2,3)10(15)13-8-7-9-14(4,5)11(16)17;1-6-10(2,3)9(12)13-8-7-11(4)5/h22-23H,13-21H2,1-12H3;6-9H2,1-5H3,(H-,13,15,16,17);6-8H2,1-5H3/p+2
InChIKeyNTPRMTFPFYSLSB-UHFFFAOYSA-P
XLogP4.44
TPSA209.57 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.42
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium (CID 91013466) is 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium is CCC(C)(C)C(=O)NCCC[N+](C)(C)C(=O)[O-].CCC(C)(C)C(=O)OCCN(C)C.CCC(CC(C)(C)C(=O)OCC[N+](C)(C)C)C(=O)NCNC(=O)C(CC)CC(C)(C)C(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium?
The InChIKey is NTPRMTFPFYSLSB-UHFFFAOYSA-P. The full InChI is InChI=1S/C29H56N4O6.C12H24N2O3.C10H21NO2/c1-13-22(19-28(3,4)26(36)38-17-15-32(7,8)9)24(34)30-21-31-25(35)23(14-2)20-29(5,6)27(37)39-18-16-33(10,11)12;1-6-12(2,3)10(15)13-8-7-9-14(4,5)11(16)17;1-6-10(2,3)9(12)13-8-7-11(4)5/h22-23H,13-21H2,1-12H3;6-9H2,1-5H3,(H-,13,15,16,17);6-8H2,1-5H3/p+2.
What are the key properties of 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium?
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium has a molecular weight of 990.42 g/mol, XLogP of 4.44, 29 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 91013466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).