calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)

C42H76CaN4O12+2 — CID 101281056

IUPACcalcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
SMILESC=CCCCCC(=O)NCC[N+](CCO)(CCCCC(=O)[O-])CCCCC(=O)O.C=CCCCCC(=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*2,24H,1,3-18H2,(H2-,22,25,26,27,28,29);/q;;+2
InChIKeyPULNLSYWOQSHIF-UHFFFAOYSA-N
MW869.16 g/mol
LogP1.29
Rot. Bonds40

About calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)

calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate) (PubChem CID 101281056) 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-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate).

Molecular Properties

Compound Namecalcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
PubChem CID101281056
Molecular FormulaC42H76CaN4O12+2
Molecular Weight869.16 g/mol
Exact Mass868.51
IUPAC Namecalcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
SMILESC=CCCCCC(=O)NCC[N+](CCO)(CCCCC(=O)[O-])CCCCC(=O)O.C=CCCCCC(=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*2,24H,1,3-18H2,(H2-,22,25,26,27,28,29);/q;;+2
InChIKeyPULNLSYWOQSHIF-UHFFFAOYSA-N
XLogP1.29
TPSA253.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds40
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'}

Analyze calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate) 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

potassium 3-[2-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate
CID 101280695
calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)
CID 101282012
lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101280995
5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate
CID 177410740
sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101281034
calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
CID 101281053
4-[bis(3-carboxypropyl)-nonadec-18-enylazaniumyl]butanoate
CID 177486419
4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate
CID 177447962
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
bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium
CID 101280939
14-[13-carboxytridecyl-bis(2-hydroxyethyl)azaniumyl]tetradecanoate
CID 173066008

Frequently Asked Questions

What is the IUPAC name of calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)?
The IUPAC name of calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate) (CID 101281056) is calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate).
What is the SMILES notation for calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)?
The canonical SMILES for calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate) is C=CCCCCC(=O)NCC[N+](CCO)(CCCCC(=O)[O-])CCCCC(=O)O.C=CCCCCC(=O)NCC[N+](CCO)(CCCCC(=O)[O-])CCCCC(=O)O.[Ca+2].
What is the InChIKey of calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)?
The InChIKey is PULNLSYWOQSHIF-UHFFFAOYSA-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*2,24H,1,3-18H2,(H2-,22,25,26,27,28,29);/q;;+2.
What are the key properties of calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)?
calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate) has a molecular weight of 869.16 g/mol, XLogP of 1.29, 40 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-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate) is sourced from PubChem (CID 101281056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).