3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium

C22H42NO5+ — CID 101276078

IUPAC3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
SMILESC=CCCCCC(O)C[N+](CCO)(CCCC(=O)O)CC(O)CCCCC=C
InChIInChI=1S/C22H41NO5/c1-3-5-7-9-12-20(25)18-23(16-17-24,15-11-14-22(27)28)19-21(26)13-10-8-6-4-2/h3-4,20-21,24-26H,1-2,5-19H2/p+1
InChIKeyRSMVZPNKCVTBRL-UHFFFAOYSA-O
MW400.58 g/mol
LogP2.87
Rot. Bonds20

About 3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium

3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium (PubChem CID 101276078) has the molecular formula C22H42NO5+ and a molecular weight of 400.58 g/mol. Its IUPAC name is 3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium.

Molecular Properties

Compound Name3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
PubChem CID101276078
Molecular FormulaC22H42NO5+
Molecular Weight400.58 g/mol
Exact Mass400.31
IUPAC Name3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
SMILESC=CCCCCC(O)C[N+](CCO)(CCCC(=O)O)CC(O)CCCCC=C
InChIInChI=1S/C22H41NO5/c1-3-5-7-9-12-20(25)18-23(16-17-24,15-11-14-22(27)28)19-21(26)13-10-8-6-4-2/h3-4,20-21,24-26H,1-2,5-19H2/p+1
InChIKeyRSMVZPNKCVTBRL-UHFFFAOYSA-O
XLogP2.87
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.58
LogP ≤ 52.87
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium?
The IUPAC name of 3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium (CID 101276078) is 3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium.
What is the SMILES notation for 3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium?
The canonical SMILES for 3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium is C=CCCCCC(O)C[N+](CCO)(CCCC(=O)O)CC(O)CCCCC=C.
What is the InChIKey of 3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium?
The InChIKey is RSMVZPNKCVTBRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H41NO5/c1-3-5-7-9-12-20(25)18-23(16-17-24,15-11-14-22(27)28)19-21(26)13-10-8-6-4-2/h3-4,20-21,24-26H,1-2,5-19H2/p+1.
What are the key properties of 3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium?
3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium has a molecular weight of 400.58 g/mol, XLogP of 2.87, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium is sourced from PubChem (CID 101276078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).