CID 158528574

C44H90BN7NaO16 — CID 158528574

IUPAC—
SMILESC.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(NCCO)CC1.CO.NCCO.O=C1CCNCC1.OCCNC1CCNCC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C12H24N2O3.C10H17NO3.C7H16N2O.C5H9NO.C4H6O4.C2H3BO2.C2H7NO.CH4O.CH4.Na/c1-12(2,3)17-11(16)14-7-4-10(5-8-14)13-6-9-15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;10-6-5-9-7-1-3-8-4-2-7;7-5-1-3-6-4-2-5;1-3(5)7-8-4(2)6;1-2(4)5-3;3-1-2-4;1-2;;/h10,13,15H,4-9H2,1-3H3;4-7H2,1-3H3;7-10H,1-6H2;6H,1-4H2;1-2H3;1H3;4H,1-3H2;2H,1H3;1H4;/q;;;;;-1;;;;+1
InChIKeyRHUFHNISAICHIH-UHFFFAOYSA-N
MW1007.04 g/mol
LogP-2.34
Rot. Bonds7

About CID 158528574

CID 158528574 (PubChem CID 158528574) has the molecular formula C44H90BN7NaO16 and a molecular weight of 1007.04 g/mol.

Molecular Properties

Compound NameCID 158528574
PubChem CID158528574
Molecular FormulaC44H90BN7NaO16
Molecular Weight1007.04 g/mol
Exact Mass1006.64
IUPAC Name—
SMILESC.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(NCCO)CC1.CO.NCCO.O=C1CCNCC1.OCCNC1CCNCC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C12H24N2O3.C10H17NO3.C7H16N2O.C5H9NO.C4H6O4.C2H3BO2.C2H7NO.CH4O.CH4.Na/c1-12(2,3)17-11(16)14-7-4-10(5-8-14)13-6-9-15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;10-6-5-9-7-1-3-8-4-2-7;7-5-1-3-6-4-2-5;1-3(5)7-8-4(2)6;1-2(4)5-3;3-1-2-4;1-2;;/h10,13,15H,4-9H2,1-3H3;4-7H2,1-3H3;7-10H,1-6H2;6H,1-4H2;1-2H3;1H3;4H,1-3H2;2H,1H3;1H4;/q;;;;;-1;;;;+1
InChIKeyRHUFHNISAICHIH-UHFFFAOYSA-N
XLogP-2.34
TPSA327.18 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.04
LogP ≤ 5-2.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158528574?
The IUPAC name of CID 158528574 (CID 158528574) is not available.
What is the SMILES notation for CID 158528574?
The canonical SMILES for CID 158528574 is C.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(NCCO)CC1.CO.NCCO.O=C1CCNCC1.OCCNC1CCNCC1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 158528574?
The InChIKey is RHUFHNISAICHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3.C10H17NO3.C7H16N2O.C5H9NO.C4H6O4.C2H3BO2.C2H7NO.CH4O.CH4.Na/c1-12(2,3)17-11(16)14-7-4-10(5-8-14)13-6-9-15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;10-6-5-9-7-1-3-8-4-2-7;7-5-1-3-6-4-2-5;1-3(5)7-8-4(2)6;1-2(4)5-3;3-1-2-4;1-2;;/h10,13,15H,4-9H2,1-3H3;4-7H2,1-3H3;7-10H,1-6H2;6H,1-4H2;1-2H3;1H3;4H,1-3H2;2H,1H3;1H4;/q;;;;;-1;;;;+1.
What are the key properties of CID 158528574?
CID 158528574 has a molecular weight of 1007.04 g/mol, XLogP of -2.34, 7 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158528574 is sourced from PubChem (CID 158528574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).