bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-1-enyl]azanium

C17H32NO5+ — CID 101281810

IUPACbis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-1-enyl]azanium
SMILESCCCCCC/C=C/[N+](CO)(C(CC)C(=O)O)C(CC)C(=O)O
InChIInChI=1S/C17H31NO5/c1-4-7-8-9-10-11-12-18(13-19,14(5-2)16(20)21)15(6-3)17(22)23/h11-12,14-15,19H,4-10,13H2,1-3H3,(H-,20,21,22,23)/p+1/b12-11+
InChIKeyFILYNJKCOKLIJV-VAWYXSNFSA-O
MW330.45 g/mol
LogP2.96
Rot. Bonds13

About bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-1-enyl]azanium

bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-1-enyl]azanium (PubChem CID 101281810) has the molecular formula C17H32NO5+ and a molecular weight of 330.45 g/mol. Its IUPAC name is bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-1-enyl]azanium.

Molecular Properties

Compound Namebis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-1-enyl]azanium
PubChem CID101281810
Molecular FormulaC17H32NO5+
Molecular Weight330.45 g/mol
Exact Mass330.23
IUPAC Namebis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-1-enyl]azanium
SMILESCCCCCC/C=C/[N+](CO)(C(CC)C(=O)O)C(CC)C(=O)O
InChIInChI=1S/C17H31NO5/c1-4-7-8-9-10-11-12-18(13-19,14(5-2)16(20)21)15(6-3)17(22)23/h11-12,14-15,19H,4-10,13H2,1-3H3,(H-,20,21,22,23)/p+1/b12-11+
InChIKeyFILYNJKCOKLIJV-VAWYXSNFSA-O
XLogP2.96
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate
CID 177489299
bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-2-enyl]azanium
CID 101281811
bis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium
CID 101279614
2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate
CID 177476139
2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate
CID 177466680
2-[bis(1-carboxypropyl)-[(E)-tetracos-9-enyl]azaniumyl]butanoate
CID 177463395
2-[bis(1-carboxybutyl)-[(Z)-undec-3-enyl]azaniumyl]pentanoate
CID 177483250
2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate
CID 177422873
bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-6-enyl]azanium
CID 101281815
sodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate
CID 101281923
carbonic acid;(Z)-octadec-9-ene
CID 87599003
2-[(E)-nonadec-2-enyl]propanedioic acid
CID 156873698

Frequently Asked Questions

What is the IUPAC name of bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-1-enyl]azanium?
The IUPAC name of bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-1-enyl]azanium (CID 101281810) is bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-1-enyl]azanium.
What is the SMILES notation for bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-1-enyl]azanium?
The canonical SMILES for bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-1-enyl]azanium is CCCCCC/C=C/[N+](CO)(C(CC)C(=O)O)C(CC)C(=O)O.
What is the InChIKey of bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-1-enyl]azanium?
The InChIKey is FILYNJKCOKLIJV-VAWYXSNFSA-O. The full InChI is InChI=1S/C17H31NO5/c1-4-7-8-9-10-11-12-18(13-19,14(5-2)16(20)21)15(6-3)17(22)23/h11-12,14-15,19H,4-10,13H2,1-3H3,(H-,20,21,22,23)/p+1/b12-11+.
What are the key properties of bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-1-enyl]azanium?
bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-1-enyl]azanium has a molecular weight of 330.45 g/mol, XLogP of 2.96, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-1-enyl]azanium is sourced from PubChem (CID 101281810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).