2-[4,7-bis(carboxylatomethyl)-10-[2-(dioctadecylamino)-2-oxoethyl]cyclododecyl]acetate

C56H102NO7-3 — CID 59921894

IUPAC2-[4,7-bis(carboxylatomethyl)-10-[2-(dioctadecylamino)-2-oxoethyl]cyclododecyl]acetate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CC1CCC(CC(=O)[O-])CCC(CC(=O)[O-])CCC(CC(=O)[O-])CC1
InChIInChI=1S/C56H105NO7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-57(44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)53(58)45-49-35-37-50(46-54(59)60)39-41-52(48-56(63)64)42-40-51(38-36-49)47-55(61)62/h49-52H,3-48H2,1-2H3,(H,59,60)(H,61,62)(H,63,64)/p-3
InChIKeyPSWIMNRXZWVAIF-UHFFFAOYSA-K
MW901.43 g/mol
LogP12.75
Rot. Bonds42

About 2-[4,7-bis(carboxylatomethyl)-10-[2-(dioctadecylamino)-2-oxoethyl]cyclododecyl]acetate

2-[4,7-bis(carboxylatomethyl)-10-[2-(dioctadecylamino)-2-oxoethyl]cyclododecyl]acetate (PubChem CID 59921894) has the molecular formula C56H102NO7-3 and a molecular weight of 901.43 g/mol. Its IUPAC name is 2-[4,7-bis(carboxylatomethyl)-10-[2-(dioctadecylamino)-2-oxoethyl]cyclododecyl]acetate.

Molecular Properties

Compound Name2-[4,7-bis(carboxylatomethyl)-10-[2-(dioctadecylamino)-2-oxoethyl]cyclododecyl]acetate
PubChem CID59921894
Molecular FormulaC56H102NO7-3
Molecular Weight901.43 g/mol
Exact Mass900.77
IUPAC Name2-[4,7-bis(carboxylatomethyl)-10-[2-(dioctadecylamino)-2-oxoethyl]cyclododecyl]acetate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CC1CCC(CC(=O)[O-])CCC(CC(=O)[O-])CCC(CC(=O)[O-])CC1
InChIInChI=1S/C56H105NO7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-57(44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)53(58)45-49-35-37-50(46-54(59)60)39-41-52(48-56(63)64)42-40-51(38-36-49)47-55(61)62/h49-52H,3-48H2,1-2H3,(H,59,60)(H,61,62)(H,63,64)/p-3
InChIKeyPSWIMNRXZWVAIF-UHFFFAOYSA-K
XLogP12.75
TPSA140.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.43
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4,7-bis(carboxylatomethyl)-10-[2-(dioctadecylamino)-2-oxoethyl]cyclododecyl]acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-[2-(dioctadecylamino)-2-oxoethyl]cyclododecyl]acetate?
The IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-[2-(dioctadecylamino)-2-oxoethyl]cyclododecyl]acetate (CID 59921894) is 2-[4,7-bis(carboxylatomethyl)-10-[2-(dioctadecylamino)-2-oxoethyl]cyclododecyl]acetate.
What is the SMILES notation for 2-[4,7-bis(carboxylatomethyl)-10-[2-(dioctadecylamino)-2-oxoethyl]cyclododecyl]acetate?
The canonical SMILES for 2-[4,7-bis(carboxylatomethyl)-10-[2-(dioctadecylamino)-2-oxoethyl]cyclododecyl]acetate is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CC1CCC(CC(=O)[O-])CCC(CC(=O)[O-])CCC(CC(=O)[O-])CC1.
What is the InChIKey of 2-[4,7-bis(carboxylatomethyl)-10-[2-(dioctadecylamino)-2-oxoethyl]cyclododecyl]acetate?
The InChIKey is PSWIMNRXZWVAIF-UHFFFAOYSA-K. The full InChI is InChI=1S/C56H105NO7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-57(44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)53(58)45-49-35-37-50(46-54(59)60)39-41-52(48-56(63)64)42-40-51(38-36-49)47-55(61)62/h49-52H,3-48H2,1-2H3,(H,59,60)(H,61,62)(H,63,64)/p-3.
What are the key properties of 2-[4,7-bis(carboxylatomethyl)-10-[2-(dioctadecylamino)-2-oxoethyl]cyclododecyl]acetate?
2-[4,7-bis(carboxylatomethyl)-10-[2-(dioctadecylamino)-2-oxoethyl]cyclododecyl]acetate has a molecular weight of 901.43 g/mol, XLogP of 12.75, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxylatomethyl)-10-[2-(dioctadecylamino)-2-oxoethyl]cyclododecyl]acetate is sourced from PubChem (CID 59921894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).