calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)

C34H60CaN4O12+2 — CID 101280713

IUPACcalcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)
SMILESCC/C=C/CCC(=O)NCC[N+](CCO)(CCC(=O)[O-])CCC(=O)O.CC/C=C/CCC(=O)NCC[N+](CCO)(CCC(=O)[O-])CCC(=O)O.[Ca+2]
InChIInChI=1S/2C17H30N2O6.Ca/c2*1-2-3-4-5-6-15(21)18-9-12-19(13-14-20,10-7-16(22)23)11-8-17(24)25;/h2*3-4,20H,2,5-14H2,1H3,(H2-,18,21,22,23,24,25);/q;;+2/b2*4-3+;
InChIKeyZZWBFDBSFIALDW-SYWGCQIGSA-N
MW756.95 g/mol
LogP-1.84
Rot. Bonds30

About calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)

calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate) (PubChem CID 101280713) has the molecular formula C34H60CaN4O12+2 and a molecular weight of 756.95 g/mol. Its IUPAC name is calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate).

Molecular Properties

Compound Namecalcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)
PubChem CID101280713
Molecular FormulaC34H60CaN4O12+2
Molecular Weight756.95 g/mol
Exact Mass756.38
IUPAC Namecalcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)
SMILESCC/C=C/CCC(=O)NCC[N+](CCO)(CCC(=O)[O-])CCC(=O)O.CC/C=C/CCC(=O)NCC[N+](CCO)(CCC(=O)[O-])CCC(=O)O.[Ca+2]
InChIInChI=1S/2C17H30N2O6.Ca/c2*1-2-3-4-5-6-15(21)18-9-12-19(13-14-20,10-7-16(22)23)11-8-17(24)25;/h2*3-4,20H,2,5-14H2,1H3,(H2-,18,21,22,23,24,25);/q;;+2/b2*4-3+;
InChIKeyZZWBFDBSFIALDW-SYWGCQIGSA-N
XLogP-1.84
TPSA253.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 5-1.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101281034
potassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
CID 101280643
potassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate
CID 101280694
potassium 3-[2-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate
CID 101280695
bis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
CID 101280969
bis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
CID 101280738
calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
CID 101281053
calcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate)
CID 101281806
potassium 2-[[2-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]methyl]butanoate
CID 101281004
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
potassium 5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101281013

Frequently Asked Questions

What is the IUPAC name of calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)?
The IUPAC name of calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate) (CID 101280713) is calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate).
What is the SMILES notation for calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)?
The canonical SMILES for calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate) is CC/C=C/CCC(=O)NCC[N+](CCO)(CCC(=O)[O-])CCC(=O)O.CC/C=C/CCC(=O)NCC[N+](CCO)(CCC(=O)[O-])CCC(=O)O.[Ca+2].
What is the InChIKey of calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)?
The InChIKey is ZZWBFDBSFIALDW-SYWGCQIGSA-N. The full InChI is InChI=1S/2C17H30N2O6.Ca/c2*1-2-3-4-5-6-15(21)18-9-12-19(13-14-20,10-7-16(22)23)11-8-17(24)25;/h2*3-4,20H,2,5-14H2,1H3,(H2-,18,21,22,23,24,25);/q;;+2/b2*4-3+;.
What are the key properties of calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)?
calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate) has a molecular weight of 756.95 g/mol, XLogP of -1.84, 30 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate) is sourced from PubChem (CID 101280713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).