calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)

C42H76CaN4O12+2 — CID 101281053

IUPACcalcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
SMILESCCC/C=C/CC(=O)NCC[N+](CCO)(CCCCC(=O)[O-])CCCCC(=O)O.CCC/C=C/CC(=O)NCC[N+](CCO)(CCCCC(=O)[O-])CCCCC(=O)O.[Ca+2]
InChIInChI=1S/2C21H38N2O6.Ca/c2*1-2-3-4-5-10-19(25)22-13-16-23(17-18-24,14-8-6-11-20(26)27)15-9-7-12-21(28)29;/h2*4-5,24H,2-3,6-18H2,1H3,(H2-,22,25,26,27,28,29);/q;;+2/b2*5-4+;
InChIKeyCKOPYGCIBGRIHT-WDTNTSJCSA-N
MW869.16 g/mol
LogP1.29
Rot. Bonds38

About calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)

calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate) (PubChem CID 101281053) has the molecular formula C42H76CaN4O12+2 and a molecular weight of 869.16 g/mol. Its IUPAC name is calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate).

Molecular Properties

Compound Namecalcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
PubChem CID101281053
Molecular FormulaC42H76CaN4O12+2
Molecular Weight869.16 g/mol
Exact Mass868.51
IUPAC Namecalcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
SMILESCCC/C=C/CC(=O)NCC[N+](CCO)(CCCCC(=O)[O-])CCCCC(=O)O.CCC/C=C/CC(=O)NCC[N+](CCO)(CCCCC(=O)[O-])CCCCC(=O)O.[Ca+2]
InChIInChI=1S/2C21H38N2O6.Ca/c2*1-2-3-4-5-10-19(25)22-13-16-23(17-18-24,14-8-6-11-20(26)27)15-9-7-12-21(28)29;/h2*4-5,24H,2-3,6-18H2,1H3,(H2-,22,25,26,27,28,29);/q;;+2/b2*5-4+;
InChIKeyCKOPYGCIBGRIHT-WDTNTSJCSA-N
XLogP1.29
TPSA253.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.16
LogP ≤ 51.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 177430456
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
lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101280995
calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
CID 101281056
bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium
CID 101280939
5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate
CID 177489038
calcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate)
CID 101281806
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
4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate
CID 177404040
4-[bis(3-carboxypropyl)-[(E)-nonadec-15-enyl]azaniumyl]butanoate
CID 177439236

Frequently Asked Questions

What is the IUPAC name of calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)?
The IUPAC name of calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate) (CID 101281053) is calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate).
What is the SMILES notation for calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)?
The canonical SMILES for calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate) is CCC/C=C/CC(=O)NCC[N+](CCO)(CCCCC(=O)[O-])CCCCC(=O)O.CCC/C=C/CC(=O)NCC[N+](CCO)(CCCCC(=O)[O-])CCCCC(=O)O.[Ca+2].
What is the InChIKey of calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)?
The InChIKey is CKOPYGCIBGRIHT-WDTNTSJCSA-N. The full InChI is InChI=1S/2C21H38N2O6.Ca/c2*1-2-3-4-5-10-19(25)22-13-16-23(17-18-24,14-8-6-11-20(26)27)15-9-7-12-21(28)29;/h2*4-5,24H,2-3,6-18H2,1H3,(H2-,22,25,26,27,28,29);/q;;+2/b2*5-4+;.
What are the key properties of calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)?
calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate) has a molecular weight of 869.16 g/mol, XLogP of 1.29, 38 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate) is sourced from PubChem (CID 101281053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).