bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium

C21H41N2O6+ — CID 101280939

IUPACbis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium
SMILESCCCCCCC(=O)NCC[N+](CCO)(CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C21H40N2O6/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/h24H,2-18H2,1H3,(H2-,22,25,26,27,28,29)/p+1
InChIKeyNFEGTGNDCBMQFP-UHFFFAOYSA-O
MW417.57 g/mol
LogP2.39
Rot. Bonds20

About bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium

bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium (PubChem CID 101280939) has the molecular formula C21H41N2O6+ and a molecular weight of 417.57 g/mol. Its IUPAC name is bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Namebis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium
PubChem CID101280939
Molecular FormulaC21H41N2O6+
Molecular Weight417.57 g/mol
Exact Mass417.30
IUPAC Namebis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium
SMILESCCCCCCC(=O)NCC[N+](CCO)(CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C21H40N2O6/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/h24H,2-18H2,1H3,(H2-,22,25,26,27,28,29)/p+1
InChIKeyNFEGTGNDCBMQFP-UHFFFAOYSA-O
XLogP2.39
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(4-carboxybutyl)-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
CID 101280972
triethyl-[2-(heptanoylamino)ethyl]azanium
CID 101274921
sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101281034
5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 177430456
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
4-(tridecanoylamino)butanoic acid
CID 164851630
11-(dodecanoylamino)undecanoic acid
CID 4163254
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
3-(tetradecanoylamino)propanoic acid
CID 3662949
3-(docosanoylamino)propanoic acid
CID 45357432

Frequently Asked Questions

What is the IUPAC name of bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium?
The IUPAC name of bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium (CID 101280939) is bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium.
What is the SMILES notation for bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium?
The canonical SMILES for bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium is CCCCCCC(=O)NCC[N+](CCO)(CCCCC(=O)O)CCCCC(=O)O.
What is the InChIKey of bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium?
The InChIKey is NFEGTGNDCBMQFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H40N2O6/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/h24H,2-18H2,1H3,(H2-,22,25,26,27,28,29)/p+1.
What are the key properties of bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium?
bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium has a molecular weight of 417.57 g/mol, XLogP of 2.39, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium is sourced from PubChem (CID 101280939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).