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

C18H36NO3+ — CID 101276695

IUPACdibutyl-(carboxymethyl)-[(E)-2-hydroxyoct-4-enyl]azanium
SMILESCCC/C=C/CC(O)C[N+](CCCC)(CCCC)CC(=O)O
InChIInChI=1S/C18H35NO3/c1-4-7-10-11-12-17(20)15-19(13-8-5-2,14-9-6-3)16-18(21)22/h10-11,17,20H,4-9,12-16H2,1-3H3/p+1/b11-10+
InChIKeyYMXAEHXHIPMBBR-ZHACJKMWSA-O
MW314.49 g/mol
LogP3.60
Rot. Bonds14

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

dibutyl-(carboxymethyl)-[(E)-2-hydroxyoct-4-enyl]azanium (PubChem CID 101276695) has the molecular formula C18H36NO3+ and a molecular weight of 314.49 g/mol. Its IUPAC name is dibutyl-(carboxymethyl)-[(E)-2-hydroxyoct-4-enyl]azanium.

Molecular Properties

Compound Namedibutyl-(carboxymethyl)-[(E)-2-hydroxyoct-4-enyl]azanium
PubChem CID101276695
Molecular FormulaC18H36NO3+
Molecular Weight314.49 g/mol
Exact Mass314.27
IUPAC Namedibutyl-(carboxymethyl)-[(E)-2-hydroxyoct-4-enyl]azanium
SMILESCCC/C=C/CC(O)C[N+](CCCC)(CCCC)CC(=O)O
InChIInChI=1S/C18H35NO3/c1-4-7-10-11-12-17(20)15-19(13-8-5-2,14-9-6-3)16-18(21)22/h10-11,17,20H,4-9,12-16H2,1-3H3/p+1/b11-10+
InChIKeyYMXAEHXHIPMBBR-ZHACJKMWSA-O
XLogP3.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.49
LogP ≤ 53.60
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

N-ricinoleyl-N-methylglycine
CID 129728061
2-[2-Hydroxyhex-5-enyl(methyl)amino]acetic acid
CID 88100974
ethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid
CID 143971224
(4Z,7Z,10Z)-1-[2-hydroxyethyl-[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]amino]trideca-4,7,10-trien-2-ol
CID 171428741
(4Z,7Z,10Z)-1-[3-hydroxypropyl-[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]amino]trideca-4,7,10-trien-2-ol
CID 171428773
(4Z,7Z,10Z)-1-[4-hydroxybutyl-[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]amino]trideca-4,7,10-trien-2-ol
CID 171428782
(4Z,7Z)-1-[2-hydroxyethyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol
CID 171428799
(E)-1-[2-hydroxyethyl-[(E)-2-hydroxyoct-4-enyl]amino]oct-4-en-2-ol
CID 101275207
(E)-1-[2-hydroxyethyl-[(E)-2-hydroxynon-4-enyl]amino]non-4-en-2-ol
CID 101275214
(E)-1-[[(E)-2-hydroxydec-4-enyl]-(2-hydroxyethyl)amino]dec-4-en-2-ol
CID 101275222
2-[bis[(E)-dec-4-enyl]amino]acetic acid
CID 101275437
2-[bis[(E)-dec-5-enyl]amino]acetic acid
CID 101275438

Frequently Asked Questions

What is the IUPAC name of dibutyl-(carboxymethyl)-[(E)-2-hydroxyoct-4-enyl]azanium?
The IUPAC name of dibutyl-(carboxymethyl)-[(E)-2-hydroxyoct-4-enyl]azanium (CID 101276695) is dibutyl-(carboxymethyl)-[(E)-2-hydroxyoct-4-enyl]azanium.
What is the SMILES notation for dibutyl-(carboxymethyl)-[(E)-2-hydroxyoct-4-enyl]azanium?
The canonical SMILES for dibutyl-(carboxymethyl)-[(E)-2-hydroxyoct-4-enyl]azanium is CCC/C=C/CC(O)C[N+](CCCC)(CCCC)CC(=O)O.
What is the InChIKey of dibutyl-(carboxymethyl)-[(E)-2-hydroxyoct-4-enyl]azanium?
The InChIKey is YMXAEHXHIPMBBR-ZHACJKMWSA-O. The full InChI is InChI=1S/C18H35NO3/c1-4-7-10-11-12-17(20)15-19(13-8-5-2,14-9-6-3)16-18(21)22/h10-11,17,20H,4-9,12-16H2,1-3H3/p+1/b11-10+.
What are the key properties of dibutyl-(carboxymethyl)-[(E)-2-hydroxyoct-4-enyl]azanium?
dibutyl-(carboxymethyl)-[(E)-2-hydroxyoct-4-enyl]azanium has a molecular weight of 314.49 g/mol, XLogP of 3.60, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(carboxymethyl)-[(E)-2-hydroxyoct-4-enyl]azanium is sourced from PubChem (CID 101276695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).