potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate

C18H33KNO5+ — CID 101281990

IUPACpotassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate
SMILESC/C=C/CCCCC[N+](CCO)(CCCC(=O)[O-])CCCC(=O)O.[K+]
InChIInChI=1S/C18H33NO5.K/c1-2-3-4-5-6-7-12-19(15-16-20,13-8-10-17(21)22)14-9-11-18(23)24;/h2-3,20H,4-16H2,1H3,(H-,21,22,23,24);/q;+1/b3-2+;
InChIKeyQOCQPSYQOKBYOH-SQQVDAMQSA-N
MW382.56 g/mol
LogP-1.67
Rot. Bonds16

About potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate

potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate (PubChem CID 101281990) has the molecular formula C18H33KNO5+ and a molecular weight of 382.56 g/mol. Its IUPAC name is potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate.

Molecular Properties

Compound Namepotassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate
PubChem CID101281990
Molecular FormulaC18H33KNO5+
Molecular Weight382.56 g/mol
Exact Mass382.20
IUPAC Namepotassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate
SMILESC/C=C/CCCCC[N+](CCO)(CCCC(=O)[O-])CCCC(=O)O.[K+]
InChIInChI=1S/C18H33NO5.K/c1-2-3-4-5-6-7-12-19(15-16-20,13-8-10-17(21)22)14-9-11-18(23)24;/h2-3,20H,4-16H2,1H3,(H-,21,22,23,24);/q;+1/b3-2+;
InChIKeyQOCQPSYQOKBYOH-SQQVDAMQSA-N
XLogP-1.67
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.56
LogP ≤ 5-1.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate)
CID 101282011
5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate
CID 177427117
5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate
CID 177444688
potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-5-enyl]azaniumyl]butanoate
CID 101281989
4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate
CID 177459696
4-[bis(3-carboxypropyl)-[(E)-tetracos-12-enyl]azaniumyl]butanoate
CID 177495984
4-[bis(3-carboxypropyl)-[(E)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058
4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate
CID 177422915
14-[13-carboxytridecyl-bis(2-hydroxyethyl)azaniumyl]tetradecanoate
CID 173066008
calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)
CID 101282012
lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101280995
5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate
CID 177384295

Frequently Asked Questions

What is the IUPAC name of potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate?
The IUPAC name of potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate (CID 101281990) is potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate.
What is the SMILES notation for potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate?
The canonical SMILES for potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate is C/C=C/CCCCC[N+](CCO)(CCCC(=O)[O-])CCCC(=O)O.[K+].
What is the InChIKey of potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate?
The InChIKey is QOCQPSYQOKBYOH-SQQVDAMQSA-N. The full InChI is InChI=1S/C18H33NO5.K/c1-2-3-4-5-6-7-12-19(15-16-20,13-8-10-17(21)22)14-9-11-18(23)24;/h2-3,20H,4-16H2,1H3,(H-,21,22,23,24);/q;+1/b3-2+;.
What are the key properties of potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate?
potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate has a molecular weight of 382.56 g/mol, XLogP of -1.67, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate is sourced from PubChem (CID 101281990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).