4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate

C27H49NO6 — CID 177459696

IUPAC4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate
SMILESCCCC/C=C/CCCCCCCCC[N+](CCCC(=O)[O-])(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C27H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-28(22-15-18-25(29)30,23-16-19-26(31)32)24-17-20-27(33)34/h5-6H,2-4,7-24H2,1H3,(H2-,29,30,31,32,33,34)/b6-5+
InChIKeyREIWWBBSVDHRSE-AATRIKPKSA-N
MW483.69 g/mol
LogP4.93
Rot. Bonds25

About 4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate

4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate (PubChem CID 177459696) has the molecular formula C27H49NO6 and a molecular weight of 483.69 g/mol. Its IUPAC name is 4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate.

Molecular Properties

Compound Name4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate
PubChem CID177459696
Molecular FormulaC27H49NO6
Molecular Weight483.69 g/mol
Exact Mass483.36
IUPAC Name4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate
SMILESCCCC/C=C/CCCCCCCCC[N+](CCCC(=O)[O-])(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C27H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-28(22-15-18-25(29)30,23-16-19-26(31)32)24-17-20-27(33)34/h5-6H,2-4,7-24H2,1H3,(H2-,29,30,31,32,33,34)/b6-5+
InChIKeyREIWWBBSVDHRSE-AATRIKPKSA-N
XLogP4.93
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.69
LogP ≤ 54.93
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

4-[bis(3-carboxypropyl)-[(E)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058
4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate
CID 177422915
4-[bis(3-carboxypropyl)-[(E)-tetracos-12-enyl]azaniumyl]butanoate
CID 177495984
5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate
CID 177384295
5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
CID 177430559
5-[bis(4-carboxybutyl)-[(E)-octadec-9-enyl]azaniumyl]pentanoate
CID 177477278
5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate
CID 177417648
4-[bis(3-carboxypropyl)-[(E)-nonadec-15-enyl]azaniumyl]butanoate
CID 177439236
5-[bis(4-carboxybutyl)-[(E)-docos-4-enyl]azaniumyl]pentanoate
CID 177488974
4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate
CID 177404040
3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate
CID 177424213
5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate
CID 177489038

Frequently Asked Questions

What is the IUPAC name of 4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate?
The IUPAC name of 4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate (CID 177459696) is 4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate.
What is the SMILES notation for 4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate?
The canonical SMILES for 4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate is CCCC/C=C/CCCCCCCCC[N+](CCCC(=O)[O-])(CCCC(=O)O)CCCC(=O)O.
What is the InChIKey of 4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate?
The InChIKey is REIWWBBSVDHRSE-AATRIKPKSA-N. The full InChI is InChI=1S/C27H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-28(22-15-18-25(29)30,23-16-19-26(31)32)24-17-20-27(33)34/h5-6H,2-4,7-24H2,1H3,(H2-,29,30,31,32,33,34)/b6-5+.
What are the key properties of 4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate?
4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate has a molecular weight of 483.69 g/mol, XLogP of 4.93, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate is sourced from PubChem (CID 177459696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).