carboxy-bis(carboxymethyl)-[5-(prop-2-enoylamino)pentyl]azanium

C13H21N2O7+ — CID 91379474

IUPACcarboxy-bis(carboxymethyl)-[5-(prop-2-enoylamino)pentyl]azanium
SMILESC=CC(=O)NCCCCC[N+](CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H20N2O7/c1-2-10(16)14-6-4-3-5-7-15(13(21)22,8-11(17)18)9-12(19)20/h2H,1,3-9H2,(H3-,14,16,17,18,19,20,21,22)/p+1
InChIKeyRDFKZNYNKQNFGZ-UHFFFAOYSA-O
MW317.32 g/mol
LogP0.12
Rot. Bonds11

About carboxy-bis(carboxymethyl)-[5-(prop-2-enoylamino)pentyl]azanium

carboxy-bis(carboxymethyl)-[5-(prop-2-enoylamino)pentyl]azanium (PubChem CID 91379474) has the molecular formula C13H21N2O7+ and a molecular weight of 317.32 g/mol. Its IUPAC name is carboxy-bis(carboxymethyl)-[5-(prop-2-enoylamino)pentyl]azanium.

Molecular Properties

Compound Namecarboxy-bis(carboxymethyl)-[5-(prop-2-enoylamino)pentyl]azanium
PubChem CID91379474
Molecular FormulaC13H21N2O7+
Molecular Weight317.32 g/mol
Exact Mass317.13
IUPAC Namecarboxy-bis(carboxymethyl)-[5-(prop-2-enoylamino)pentyl]azanium
SMILESC=CC(=O)NCCCCC[N+](CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H20N2O7/c1-2-10(16)14-6-4-3-5-7-15(13(21)22,8-11(17)18)9-12(19)20/h2H,1,3-9H2,(H3-,14,16,17,18,19,20,21,22)/p+1
InChIKeyRDFKZNYNKQNFGZ-UHFFFAOYSA-O
XLogP0.12
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.12
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

N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
15-(prop-2-enoylamino)pentadecanoic acid
CID 71528159
3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium
CID 118143398
2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium
CID 172678447
CID 131887558
CID 131887558
N-(3-hydroxypropyl)prop-2-enamide
CID 87194577
carbonic acid;N-hexylprop-2-enamide
CID 22445987
N-heptadecylprop-2-enamide
CID 20727742
dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
CID 118143888
3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate
CID 172678446
8-(prop-2-enoylamino)octane-1-sulfonic acid
CID 21454264

Frequently Asked Questions

What is the IUPAC name of carboxy-bis(carboxymethyl)-[5-(prop-2-enoylamino)pentyl]azanium?
The IUPAC name of carboxy-bis(carboxymethyl)-[5-(prop-2-enoylamino)pentyl]azanium (CID 91379474) is carboxy-bis(carboxymethyl)-[5-(prop-2-enoylamino)pentyl]azanium.
What is the SMILES notation for carboxy-bis(carboxymethyl)-[5-(prop-2-enoylamino)pentyl]azanium?
The canonical SMILES for carboxy-bis(carboxymethyl)-[5-(prop-2-enoylamino)pentyl]azanium is C=CC(=O)NCCCCC[N+](CC(=O)O)(CC(=O)O)C(=O)O.
What is the InChIKey of carboxy-bis(carboxymethyl)-[5-(prop-2-enoylamino)pentyl]azanium?
The InChIKey is RDFKZNYNKQNFGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N2O7/c1-2-10(16)14-6-4-3-5-7-15(13(21)22,8-11(17)18)9-12(19)20/h2H,1,3-9H2,(H3-,14,16,17,18,19,20,21,22)/p+1.
What are the key properties of carboxy-bis(carboxymethyl)-[5-(prop-2-enoylamino)pentyl]azanium?
carboxy-bis(carboxymethyl)-[5-(prop-2-enoylamino)pentyl]azanium has a molecular weight of 317.32 g/mol, XLogP of 0.12, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-bis(carboxymethyl)-[5-(prop-2-enoylamino)pentyl]azanium is sourced from PubChem (CID 91379474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).