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

C21H39N2O6+ — CID 101280972

IUPACbis(4-carboxybutyl)-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
SMILESCCCC/C=C/C(=O)NCC[N+](CCO)(CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C21H38N2O6/c1-2-3-4-5-10-19(25)22-13-16-23(17-18-24,14-8-6-11-20(26)27)15-9-7-12-21(28)29/h5,10,24H,2-4,6-9,11-18H2,1H3,(H2-,22,25,26,27,28,29)/p+1/b10-5+
InChIKeyYCXGCUNQOFWRCC-BJMVGYQFSA-O
MW415.55 g/mol
LogP2.17
Rot. Bonds19

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

bis(4-carboxybutyl)-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium (PubChem CID 101280972) has the molecular formula C21H39N2O6+ and a molecular weight of 415.55 g/mol. Its IUPAC name is bis(4-carboxybutyl)-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Namebis(4-carboxybutyl)-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
PubChem CID101280972
Molecular FormulaC21H39N2O6+
Molecular Weight415.55 g/mol
Exact Mass415.28
IUPAC Namebis(4-carboxybutyl)-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
SMILESCCCC/C=C/C(=O)NCC[N+](CCO)(CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C21H38N2O6/c1-2-3-4-5-10-19(25)22-13-16-23(17-18-24,14-8-6-11-20(26)27)15-9-7-12-21(28)29/h5,10,24H,2-4,6-9,11-18H2,1H3,(H2-,22,25,26,27,28,29)/p+1/b10-5+
InChIKeyYCXGCUNQOFWRCC-BJMVGYQFSA-O
XLogP2.17
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.55
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium
CID 101280939
lithium 2-[carboxymethyl-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
CID 101280636
3-[[(E)-oct-2-enoyl]amino]propanoic acid
CID 101276344
5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 177430456
lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101280995
calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
CID 101281053
potassium 5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101281013
sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101281034
N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
CID 87333364
5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate
CID 177384295
(E)-N-butyldec-2-enamide
CID 160628271
calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
CID 101281056

Frequently Asked Questions

What is the IUPAC name of bis(4-carboxybutyl)-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium?
The IUPAC name of bis(4-carboxybutyl)-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium (CID 101280972) is bis(4-carboxybutyl)-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium.
What is the SMILES notation for bis(4-carboxybutyl)-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium?
The canonical SMILES for bis(4-carboxybutyl)-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium is CCCC/C=C/C(=O)NCC[N+](CCO)(CCCCC(=O)O)CCCCC(=O)O.
What is the InChIKey of bis(4-carboxybutyl)-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium?
The InChIKey is YCXGCUNQOFWRCC-BJMVGYQFSA-O. The full InChI is InChI=1S/C21H38N2O6/c1-2-3-4-5-10-19(25)22-13-16-23(17-18-24,14-8-6-11-20(26)27)15-9-7-12-21(28)29/h5,10,24H,2-4,6-9,11-18H2,1H3,(H2-,22,25,26,27,28,29)/p+1/b10-5+.
What are the key properties of bis(4-carboxybutyl)-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium?
bis(4-carboxybutyl)-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium has a molecular weight of 415.55 g/mol, XLogP of 2.17, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-carboxybutyl)-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium is sourced from PubChem (CID 101280972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).