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

C19H38NO3+ — CID 101276759

IUPACdibutyl-(1-carboxyethyl)-[(E)-2-hydroxyoct-4-enyl]azanium
SMILESCCC/C=C/CC(O)C[N+](CCCC)(CCCC)C(C)C(=O)O
InChIInChI=1S/C19H37NO3/c1-5-8-11-12-13-18(21)16-20(14-9-6-2,15-10-7-3)17(4)19(22)23/h11-12,17-18,21H,5-10,13-16H2,1-4H3/p+1/b12-11+
InChIKeyNNNFDZPFWMRBKD-VAWYXSNFSA-O
MW328.52 g/mol
LogP3.98
Rot. Bonds14

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

dibutyl-(1-carboxyethyl)-[(E)-2-hydroxyoct-4-enyl]azanium (PubChem CID 101276759) has the molecular formula C19H38NO3+ and a molecular weight of 328.52 g/mol. Its IUPAC name is dibutyl-(1-carboxyethyl)-[(E)-2-hydroxyoct-4-enyl]azanium.

Molecular Properties

Compound Namedibutyl-(1-carboxyethyl)-[(E)-2-hydroxyoct-4-enyl]azanium
PubChem CID101276759
Molecular FormulaC19H38NO3+
Molecular Weight328.52 g/mol
Exact Mass328.28
IUPAC Namedibutyl-(1-carboxyethyl)-[(E)-2-hydroxyoct-4-enyl]azanium
SMILESCCC/C=C/CC(O)C[N+](CCCC)(CCCC)C(C)C(=O)O
InChIInChI=1S/C19H37NO3/c1-5-8-11-12-13-18(21)16-20(14-9-6-2,15-10-7-3)17(4)19(22)23/h11-12,17-18,21H,5-10,13-16H2,1-4H3/p+1/b12-11+
InChIKeyNNNFDZPFWMRBKD-VAWYXSNFSA-O
XLogP3.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 53.98
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

ethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid
CID 143971224
2-[bis[(E)-dec-5-en-2-yl]amino]acetic acid
CID 101275431
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
1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium
CID 101276045
2-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium
CID 101276051
1-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-3-enyl]azanium
CID 101276058
1-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium
CID 101276060

Frequently Asked Questions

What is the IUPAC name of dibutyl-(1-carboxyethyl)-[(E)-2-hydroxyoct-4-enyl]azanium?
The IUPAC name of dibutyl-(1-carboxyethyl)-[(E)-2-hydroxyoct-4-enyl]azanium (CID 101276759) is dibutyl-(1-carboxyethyl)-[(E)-2-hydroxyoct-4-enyl]azanium.
What is the SMILES notation for dibutyl-(1-carboxyethyl)-[(E)-2-hydroxyoct-4-enyl]azanium?
The canonical SMILES for dibutyl-(1-carboxyethyl)-[(E)-2-hydroxyoct-4-enyl]azanium is CCC/C=C/CC(O)C[N+](CCCC)(CCCC)C(C)C(=O)O.
What is the InChIKey of dibutyl-(1-carboxyethyl)-[(E)-2-hydroxyoct-4-enyl]azanium?
The InChIKey is NNNFDZPFWMRBKD-VAWYXSNFSA-O. The full InChI is InChI=1S/C19H37NO3/c1-5-8-11-12-13-18(21)16-20(14-9-6-2,15-10-7-3)17(4)19(22)23/h11-12,17-18,21H,5-10,13-16H2,1-4H3/p+1/b12-11+.
What are the key properties of dibutyl-(1-carboxyethyl)-[(E)-2-hydroxyoct-4-enyl]azanium?
dibutyl-(1-carboxyethyl)-[(E)-2-hydroxyoct-4-enyl]azanium has a molecular weight of 328.52 g/mol, XLogP of 3.98, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(1-carboxyethyl)-[(E)-2-hydroxyoct-4-enyl]azanium is sourced from PubChem (CID 101276759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).