1-carboxypropyl-(2-hydroxyethyl)-bis[(Z)-2-hydroxyoct-2-enyl]azanium

C22H42NO5+ — CID 101276057

IUPAC1-carboxypropyl-(2-hydroxyethyl)-bis[(Z)-2-hydroxyoct-2-enyl]azanium
SMILESCCCCC/C=C(\O)C[N+](CCO)(C/C(O)=C/CCCCC)C(CC)C(=O)O
InChIInChI=1S/C22H41NO5/c1-4-7-9-11-13-19(25)17-23(15-16-24,21(6-3)22(27)28)18-20(26)14-12-10-8-5-2/h13-14,21,24H,4-12,15-18H2,1-3H3,(H2-,25,26,27,28)/p+1/b19-13-,20-14-
InChIKeyLDLUFMSCLAFQNU-AXPXABNXSA-O
MW400.58 g/mol
LogP4.70
Rot. Bonds17

About 1-carboxypropyl-(2-hydroxyethyl)-bis[(Z)-2-hydroxyoct-2-enyl]azanium

1-carboxypropyl-(2-hydroxyethyl)-bis[(Z)-2-hydroxyoct-2-enyl]azanium (PubChem CID 101276057) has the molecular formula C22H42NO5+ and a molecular weight of 400.58 g/mol. Its IUPAC name is 1-carboxypropyl-(2-hydroxyethyl)-bis[(Z)-2-hydroxyoct-2-enyl]azanium.

Molecular Properties

Compound Name1-carboxypropyl-(2-hydroxyethyl)-bis[(Z)-2-hydroxyoct-2-enyl]azanium
PubChem CID101276057
Molecular FormulaC22H42NO5+
Molecular Weight400.58 g/mol
Exact Mass400.31
IUPAC Name1-carboxypropyl-(2-hydroxyethyl)-bis[(Z)-2-hydroxyoct-2-enyl]azanium
SMILESCCCCC/C=C(\O)C[N+](CCO)(C/C(O)=C/CCCCC)C(CC)C(=O)O
InChIInChI=1S/C22H41NO5/c1-4-7-9-11-13-19(25)17-23(15-16-24,21(6-3)22(27)28)18-20(26)14-12-10-8-5-2/h13-14,21,24H,4-12,15-18H2,1-3H3,(H2-,25,26,27,28)/p+1/b19-13-,20-14-
InChIKeyLDLUFMSCLAFQNU-AXPXABNXSA-O
XLogP4.70
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.58
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-hydroxyethyl-bis[(Z)-2-hydroxyoct-2-enyl]azaniumyl]propanoate
CID 177442494
2-[[(Z)-2-hydroxyoct-2-enyl]-dipentylazaniumyl]propanoate
CID 177384303
bis(1-carboxypropyl)-(2-hydroxyethyl)-octylazanium
CID 101279530
1-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
CID 101276062
bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-2-enyl]azanium
CID 101281811
bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-1-enyl]azanium
CID 101281810
sodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate
CID 101281923
2-carboxyethyl-[(Z)-2-hydroxyoct-2-enyl]-dipentylazanium
CID 101276781
4-hydroxytetradec-4-enoic acid
CID 88697585
4-[dibutyl-[(Z)-2-hydroxyoct-2-enyl]azaniumyl]butanoate
CID 177383693
bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-6-enyl]azanium
CID 101281815
dibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium
CID 101276459

Frequently Asked Questions

What is the IUPAC name of 1-carboxypropyl-(2-hydroxyethyl)-bis[(Z)-2-hydroxyoct-2-enyl]azanium?
The IUPAC name of 1-carboxypropyl-(2-hydroxyethyl)-bis[(Z)-2-hydroxyoct-2-enyl]azanium (CID 101276057) is 1-carboxypropyl-(2-hydroxyethyl)-bis[(Z)-2-hydroxyoct-2-enyl]azanium.
What is the SMILES notation for 1-carboxypropyl-(2-hydroxyethyl)-bis[(Z)-2-hydroxyoct-2-enyl]azanium?
The canonical SMILES for 1-carboxypropyl-(2-hydroxyethyl)-bis[(Z)-2-hydroxyoct-2-enyl]azanium is CCCCC/C=C(\O)C[N+](CCO)(C/C(O)=C/CCCCC)C(CC)C(=O)O.
What is the InChIKey of 1-carboxypropyl-(2-hydroxyethyl)-bis[(Z)-2-hydroxyoct-2-enyl]azanium?
The InChIKey is LDLUFMSCLAFQNU-AXPXABNXSA-O. The full InChI is InChI=1S/C22H41NO5/c1-4-7-9-11-13-19(25)17-23(15-16-24,21(6-3)22(27)28)18-20(26)14-12-10-8-5-2/h13-14,21,24H,4-12,15-18H2,1-3H3,(H2-,25,26,27,28)/p+1/b19-13-,20-14-.
What are the key properties of 1-carboxypropyl-(2-hydroxyethyl)-bis[(Z)-2-hydroxyoct-2-enyl]azanium?
1-carboxypropyl-(2-hydroxyethyl)-bis[(Z)-2-hydroxyoct-2-enyl]azanium has a molecular weight of 400.58 g/mol, XLogP of 4.70, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxypropyl-(2-hydroxyethyl)-bis[(Z)-2-hydroxyoct-2-enyl]azanium is sourced from PubChem (CID 101276057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).