dibutyl-(1-carboxypropyl)-[(E)-2-hydroxyoct-4-enyl]azanium

C20H40NO3+ — CID 101276463

IUPACdibutyl-(1-carboxypropyl)-[(E)-2-hydroxyoct-4-enyl]azanium
SMILESCCC/C=C/CC(O)C[N+](CCCC)(CCCC)C(CC)C(=O)O
InChIInChI=1S/C20H39NO3/c1-5-9-12-13-14-18(22)17-21(15-10-6-2,16-11-7-3)19(8-4)20(23)24/h12-13,18-19,22H,5-11,14-17H2,1-4H3/p+1/b13-12+
InChIKeySQXXRRWGDIEXSR-OUKQBFOZSA-O
MW342.54 g/mol
LogP4.37
Rot. Bonds15

About dibutyl-(1-carboxypropyl)-[(E)-2-hydroxyoct-4-enyl]azanium

dibutyl-(1-carboxypropyl)-[(E)-2-hydroxyoct-4-enyl]azanium (PubChem CID 101276463) has the molecular formula C20H40NO3+ and a molecular weight of 342.54 g/mol. Its IUPAC name is dibutyl-(1-carboxypropyl)-[(E)-2-hydroxyoct-4-enyl]azanium.

Molecular Properties

Compound Namedibutyl-(1-carboxypropyl)-[(E)-2-hydroxyoct-4-enyl]azanium
PubChem CID101276463
Molecular FormulaC20H40NO3+
Molecular Weight342.54 g/mol
Exact Mass342.30
IUPAC Namedibutyl-(1-carboxypropyl)-[(E)-2-hydroxyoct-4-enyl]azanium
SMILESCCC/C=C/CC(O)C[N+](CCCC)(CCCC)C(CC)C(=O)O
InChIInChI=1S/C20H39NO3/c1-5-9-12-13-14-18(22)17-21(15-10-6-2,16-11-7-3)19(8-4)20(23)24/h12-13,18-19,22H,5-11,14-17H2,1-4H3/p+1/b13-12+
InChIKeySQXXRRWGDIEXSR-OUKQBFOZSA-O
XLogP4.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.54
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E,2R,3R)-2-(dimethylamino)-3-hydroxyoct-5-enoic acid
CID 88140516
ethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid
CID 143971224
(3E,5Z)-2-[3-hydroxybutyl(methyl)amino]-3-methylocta-3,5,7-trienoic acid
CID 144097369
(4Z,7Z,10Z,13Z,16Z,19Z)-2-(dimethylamino)docosa-4,7,10,13,16,19-hexaenoic acid
CID 145744234
5-(1-Hydroxyethyl)-1,3-dimethyl-2,5-dihydropyrrole-2-carboxylic acid
CID 154517692
(2R,3R)-2-(dimethylamino)-3-hydroxyoct-5-enoic acid
CID 173253493
carboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium
CID 101276035
carboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium
CID 101276036
carboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium
CID 101276037
1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-3-enyl]azanium
CID 101276042
1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium
CID 101276043
1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium
CID 101276044

Frequently Asked Questions

What is the IUPAC name of dibutyl-(1-carboxypropyl)-[(E)-2-hydroxyoct-4-enyl]azanium?
The IUPAC name of dibutyl-(1-carboxypropyl)-[(E)-2-hydroxyoct-4-enyl]azanium (CID 101276463) is dibutyl-(1-carboxypropyl)-[(E)-2-hydroxyoct-4-enyl]azanium.
What is the SMILES notation for dibutyl-(1-carboxypropyl)-[(E)-2-hydroxyoct-4-enyl]azanium?
The canonical SMILES for dibutyl-(1-carboxypropyl)-[(E)-2-hydroxyoct-4-enyl]azanium is CCC/C=C/CC(O)C[N+](CCCC)(CCCC)C(CC)C(=O)O.
What is the InChIKey of dibutyl-(1-carboxypropyl)-[(E)-2-hydroxyoct-4-enyl]azanium?
The InChIKey is SQXXRRWGDIEXSR-OUKQBFOZSA-O. The full InChI is InChI=1S/C20H39NO3/c1-5-9-12-13-14-18(22)17-21(15-10-6-2,16-11-7-3)19(8-4)20(23)24/h12-13,18-19,22H,5-11,14-17H2,1-4H3/p+1/b13-12+.
What are the key properties of dibutyl-(1-carboxypropyl)-[(E)-2-hydroxyoct-4-enyl]azanium?
dibutyl-(1-carboxypropyl)-[(E)-2-hydroxyoct-4-enyl]azanium has a molecular weight of 342.54 g/mol, XLogP of 4.37, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(1-carboxypropyl)-[(E)-2-hydroxyoct-4-enyl]azanium is sourced from PubChem (CID 101276463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).