N-butylbutan-1-amine;3-(dibutylamino)-N-methylpropanamide;3-(dibutylamino)propanoic acid;dibutyl-[3-(methylamino)-3-oxopropyl]azanium;prop-2-enoic acid;acetate;hydrate

C48H104N6O9 — CID 160546965

IUPACN-butylbutan-1-amine;3-(dibutylamino)-N-methylpropanamide;3-(dibutylamino)propanoic acid;dibutyl-[3-(methylamino)-3-oxopropyl]azanium;prop-2-enoic acid;acetate;hydrate
SMILESC=CC(=O)O.CC(=O)[O-].CCCCN(CCCC)CCC(=O)NC.CCCCN(CCCC)CCC(=O)O.CCCCNCCCC.CCCC[NH+](CCCC)CCC(=O)NC.O
InChIInChI=1S/2C12H26N2O.C11H23NO2.C8H19N.C3H4O2.C2H4O2.H2O/c2*1-4-6-9-14(10-7-5-2)11-8-12(15)13-3;1-3-5-8-12(9-6-4-2)10-7-11(13)14;1-3-5-7-9-8-6-4-2;1-2-3(4)5;1-2(3)4;/h2*4-11H2,1-3H3,(H,13,15);3-10H2,1-2H3,(H,13,14);9H,3-8H2,1-2H3;2H,1H2,(H,4,5);1H3,(H,3,4);1H2
InChIKeyGTFRLDLLFKXNLI-UHFFFAOYSA-N
MW909.39 g/mol
LogP5.36
Rot. Bonds34

About N-butylbutan-1-amine;3-(dibutylamino)-N-methylpropanamide;3-(dibutylamino)propanoic acid;dibutyl-[3-(methylamino)-3-oxopropyl]azanium;prop-2-enoic acid;acetate;hydrate

N-butylbutan-1-amine;3-(dibutylamino)-N-methylpropanamide;3-(dibutylamino)propanoic acid;dibutyl-[3-(methylamino)-3-oxopropyl]azanium;prop-2-enoic acid;acetate;hydrate (PubChem CID 160546965) has the molecular formula C48H104N6O9 and a molecular weight of 909.39 g/mol. Its IUPAC name is N-butylbutan-1-amine;3-(dibutylamino)-N-methylpropanamide;3-(dibutylamino)propanoic acid;dibutyl-[3-(methylamino)-3-oxopropyl]azanium;prop-2-enoic acid;acetate;hydrate.

Molecular Properties

Compound NameN-butylbutan-1-amine;3-(dibutylamino)-N-methylpropanamide;3-(dibutylamino)propanoic acid;dibutyl-[3-(methylamino)-3-oxopropyl]azanium;prop-2-enoic acid;acetate;hydrate
PubChem CID160546965
Molecular FormulaC48H104N6O9
Molecular Weight909.39 g/mol
Exact Mass908.79
IUPAC NameN-butylbutan-1-amine;3-(dibutylamino)-N-methylpropanamide;3-(dibutylamino)propanoic acid;dibutyl-[3-(methylamino)-3-oxopropyl]azanium;prop-2-enoic acid;acetate;hydrate
SMILESC=CC(=O)O.CC(=O)[O-].CCCCN(CCCC)CCC(=O)NC.CCCCN(CCCC)CCC(=O)O.CCCCNCCCC.CCCC[NH+](CCCC)CCC(=O)NC.O
InChIInChI=1S/2C12H26N2O.C11H23NO2.C8H19N.C3H4O2.C2H4O2.H2O/c2*1-4-6-9-14(10-7-5-2)11-8-12(15)13-3;1-3-5-8-12(9-6-4-2)10-7-11(13)14;1-3-5-7-9-8-6-4-2;1-2-3(4)5;1-2(3)4;/h2*4-11H2,1-3H3,(H,13,15);3-10H2,1-2H3,(H,13,14);9H,3-8H2,1-2H3;2H,1H2,(H,4,5);1H3,(H,3,4);1H2
InChIKeyGTFRLDLLFKXNLI-UHFFFAOYSA-N
XLogP5.36
TPSA227.38 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.39
LogP ≤ 55.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(Dibutylamino)propanamide;ethane;prop-2-enoic acid
CID 145074740
2-Carboxyethyl-[3-[[3-[2-carboxyethyl(dimethyl)azaniumyl]-2,2-dimethylpropyl]amino]-3-oxopropyl]-[2,2-dimethyl-3-(prop-2-enoylamino)propyl]-methylazanium
CID 145223433
N-butylbutan-1-amine;3-(dibutylamino)propanoic acid;prop-2-enoic acid
CID 157378338
N-butylbutan-1-amine;3-(dibutylamino)-N-methylpropanamide;3-(dibutylamino)propanoic acid;dibutyl-hexyl-[3-(methylamino)-3-oxopropyl]azanium;prop-2-enoic acid;bromide;hydrate
CID 161808451

Frequently Asked Questions

What is the IUPAC name of N-butylbutan-1-amine;3-(dibutylamino)-N-methylpropanamide;3-(dibutylamino)propanoic acid;dibutyl-[3-(methylamino)-3-oxopropyl]azanium;prop-2-enoic acid;acetate;hydrate?
The IUPAC name of N-butylbutan-1-amine;3-(dibutylamino)-N-methylpropanamide;3-(dibutylamino)propanoic acid;dibutyl-[3-(methylamino)-3-oxopropyl]azanium;prop-2-enoic acid;acetate;hydrate (CID 160546965) is N-butylbutan-1-amine;3-(dibutylamino)-N-methylpropanamide;3-(dibutylamino)propanoic acid;dibutyl-[3-(methylamino)-3-oxopropyl]azanium;prop-2-enoic acid;acetate;hydrate.
What is the SMILES notation for N-butylbutan-1-amine;3-(dibutylamino)-N-methylpropanamide;3-(dibutylamino)propanoic acid;dibutyl-[3-(methylamino)-3-oxopropyl]azanium;prop-2-enoic acid;acetate;hydrate?
The canonical SMILES for N-butylbutan-1-amine;3-(dibutylamino)-N-methylpropanamide;3-(dibutylamino)propanoic acid;dibutyl-[3-(methylamino)-3-oxopropyl]azanium;prop-2-enoic acid;acetate;hydrate is C=CC(=O)O.CC(=O)[O-].CCCCN(CCCC)CCC(=O)NC.CCCCN(CCCC)CCC(=O)O.CCCCNCCCC.CCCC[NH+](CCCC)CCC(=O)NC.O.
What is the InChIKey of N-butylbutan-1-amine;3-(dibutylamino)-N-methylpropanamide;3-(dibutylamino)propanoic acid;dibutyl-[3-(methylamino)-3-oxopropyl]azanium;prop-2-enoic acid;acetate;hydrate?
The InChIKey is GTFRLDLLFKXNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H26N2O.C11H23NO2.C8H19N.C3H4O2.C2H4O2.H2O/c2*1-4-6-9-14(10-7-5-2)11-8-12(15)13-3;1-3-5-8-12(9-6-4-2)10-7-11(13)14;1-3-5-7-9-8-6-4-2;1-2-3(4)5;1-2(3)4;/h2*4-11H2,1-3H3,(H,13,15);3-10H2,1-2H3,(H,13,14);9H,3-8H2,1-2H3;2H,1H2,(H,4,5);1H3,(H,3,4);1H2.
What are the key properties of N-butylbutan-1-amine;3-(dibutylamino)-N-methylpropanamide;3-(dibutylamino)propanoic acid;dibutyl-[3-(methylamino)-3-oxopropyl]azanium;prop-2-enoic acid;acetate;hydrate?
N-butylbutan-1-amine;3-(dibutylamino)-N-methylpropanamide;3-(dibutylamino)propanoic acid;dibutyl-[3-(methylamino)-3-oxopropyl]azanium;prop-2-enoic acid;acetate;hydrate has a molecular weight of 909.39 g/mol, XLogP of 5.36, 34 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylbutan-1-amine;3-(dibutylamino)-N-methylpropanamide;3-(dibutylamino)propanoic acid;dibutyl-[3-(methylamino)-3-oxopropyl]azanium;prop-2-enoic acid;acetate;hydrate is sourced from PubChem (CID 160546965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).