bis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium

C21H39N2O6+ — CID 101280969

IUPACbis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
SMILESCC/C=C/CCC(=O)NCC[N+](CCO)(CCC(C)C(=O)O)CCC(C)C(=O)O
InChIInChI=1S/C21H38N2O6/c1-4-5-6-7-8-19(25)22-11-14-23(15-16-24,12-9-17(2)20(26)27)13-10-18(3)21(28)29/h5-6,17-18,24H,4,7-16H2,1-3H3,(H2-,22,25,26,27,28,29)/p+1/b6-5+
InChIKeyKFDLQVPUBSTGFM-AATRIKPKSA-O
MW415.55 g/mol
LogP1.88
Rot. Bonds17

About bis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium

bis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium (PubChem CID 101280969) has the molecular formula C21H39N2O6+ and a molecular weight of 415.55 g/mol. Its IUPAC name is bis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Namebis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
PubChem CID101280969
Molecular FormulaC21H39N2O6+
Molecular Weight415.55 g/mol
Exact Mass415.28
IUPAC Namebis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
SMILESCC/C=C/CCC(=O)NCC[N+](CCO)(CCC(C)C(=O)O)CCC(C)C(=O)O
InChIInChI=1S/C21H38N2O6/c1-4-5-6-7-8-19(25)22-11-14-23(15-16-24,12-9-17(2)20(26)27)13-10-18(3)21(28)29/h5-6,17-18,24H,4,7-16H2,1-3H3,(H2-,22,25,26,27,28,29)/p+1/b6-5+
InChIKeyKFDLQVPUBSTGFM-AATRIKPKSA-O
XLogP1.88
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.55
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
CID 101280738
calcium bis(4-[3-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylbutanoate)
CID 101281048
calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)
CID 101280713
potassium 2-[[2-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]methyl]butanoate
CID 101281004
potassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
CID 101280643
sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101281034
sodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate
CID 101280726
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53374072
tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium
CID 177475176
bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium
CID 101280939
(5Z,8Z,11Z,14Z,17Z)-2-methylicosa-5,8,11,14,17-pentaenoic acid
CID 10041487
tris(3-carboxybutyl)-[(E)-octadec-2-enyl]azanium
CID 177422800

Frequently Asked Questions

What is the IUPAC name of bis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium?
The IUPAC name of bis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium (CID 101280969) is bis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium.
What is the SMILES notation for bis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium?
The canonical SMILES for bis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium is CC/C=C/CCC(=O)NCC[N+](CCO)(CCC(C)C(=O)O)CCC(C)C(=O)O.
What is the InChIKey of bis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium?
The InChIKey is KFDLQVPUBSTGFM-AATRIKPKSA-O. The full InChI is InChI=1S/C21H38N2O6/c1-4-5-6-7-8-19(25)22-11-14-23(15-16-24,12-9-17(2)20(26)27)13-10-18(3)21(28)29/h5-6,17-18,24H,4,7-16H2,1-3H3,(H2-,22,25,26,27,28,29)/p+1/b6-5+.
What are the key properties of bis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium?
bis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium has a molecular weight of 415.55 g/mol, XLogP of 1.88, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium is sourced from PubChem (CID 101280969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).