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

C42H76CaN4O12+2 — CID 101281048

IUPACcalcium bis(4-[3-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylbutanoate)
SMILESCCC/C=C/CC(=O)NCC[N+](CCO)(CCC(C)C(=O)[O-])CCC(C)C(=O)O.CCC/C=C/CC(=O)NCC[N+](CCO)(CCC(C)C(=O)[O-])CCC(C)C(=O)O.[Ca+2]
InChIInChI=1S/2C21H38N2O6.Ca/c2*1-4-5-6-7-8-19(25)22-11-14-23(15-16-24,12-9-17(2)20(26)27)13-10-18(3)21(28)29;/h2*6-7,17-18,24H,4-5,8-16H2,1-3H3,(H2-,22,25,26,27,28,29);/q;;+2/b2*7-6+;
InChIKeyLTTICLSFJBGOTK-RWUXNGIBSA-N
MW869.16 g/mol
LogP0.71
Rot. Bonds34

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

calcium bis(4-[3-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylbutanoate) (PubChem CID 101281048) has the molecular formula C42H76CaN4O12+2 and a molecular weight of 869.16 g/mol. Its IUPAC name is calcium bis(4-[3-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylbutanoate).

Molecular Properties

Compound Namecalcium bis(4-[3-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylbutanoate)
PubChem CID101281048
Molecular FormulaC42H76CaN4O12+2
Molecular Weight869.16 g/mol
Exact Mass868.51
IUPAC Namecalcium bis(4-[3-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylbutanoate)
SMILESCCC/C=C/CC(=O)NCC[N+](CCO)(CCC(C)C(=O)[O-])CCC(C)C(=O)O.CCC/C=C/CC(=O)NCC[N+](CCO)(CCC(C)C(=O)[O-])CCC(C)C(=O)O.[Ca+2]
InChIInChI=1S/2C21H38N2O6.Ca/c2*1-4-5-6-7-8-19(25)22-11-14-23(15-16-24,12-9-17(2)20(26)27)13-10-18(3)21(28)29;/h2*6-7,17-18,24H,4-5,8-16H2,1-3H3,(H2-,22,25,26,27,28,29);/q;;+2/b2*7-6+;
InChIKeyLTTICLSFJBGOTK-RWUXNGIBSA-N
XLogP0.71
TPSA253.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.16
LogP ≤ 50.71
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(4-[3-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylbutanoate) with MolForge

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Related Compounds

bis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
CID 101280969
calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
CID 101281053
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
4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate
CID 177456394
4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate
CID 177388702
4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate
CID 177454191
sodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate
CID 101280726
lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
CID 101281967
bis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
CID 101280738
4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate
CID 177467952
calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)
CID 101280713

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-[3-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylbutanoate)?
The IUPAC name of calcium bis(4-[3-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylbutanoate) (CID 101281048) is calcium bis(4-[3-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylbutanoate).
What is the SMILES notation for calcium bis(4-[3-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylbutanoate)?
The canonical SMILES for calcium bis(4-[3-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylbutanoate) is CCC/C=C/CC(=O)NCC[N+](CCO)(CCC(C)C(=O)[O-])CCC(C)C(=O)O.CCC/C=C/CC(=O)NCC[N+](CCO)(CCC(C)C(=O)[O-])CCC(C)C(=O)O.[Ca+2].
What is the InChIKey of calcium bis(4-[3-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylbutanoate)?
The InChIKey is LTTICLSFJBGOTK-RWUXNGIBSA-N. The full InChI is InChI=1S/2C21H38N2O6.Ca/c2*1-4-5-6-7-8-19(25)22-11-14-23(15-16-24,12-9-17(2)20(26)27)13-10-18(3)21(28)29;/h2*6-7,17-18,24H,4-5,8-16H2,1-3H3,(H2-,22,25,26,27,28,29);/q;;+2/b2*7-6+;.
What are the key properties of calcium bis(4-[3-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylbutanoate)?
calcium bis(4-[3-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylbutanoate) has a molecular weight of 869.16 g/mol, XLogP of 0.71, 34 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-[3-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylbutanoate) is sourced from PubChem (CID 101281048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).