CID 159858408

C61H81BN8NaO15 — CID 159858408

IUPAC—
SMILESCC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCN(Cc2ccc3c(ccn3C(=O)OC(C)(C)C)c2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)OC(=O)n1ccc2cc(C=O)ccc21.[B-]OC(C)=O.[C-]#[N+]c1ccc2[nH]ccc2c1.[Na+]
InChIInChI=1S/C23H33N3O4.C14H15NO3.C9H18N2O2.C9H6N2.C4H6O4.C2H3BO2.Na/c1-22(2,3)29-20(27)25-13-11-24(12-14-25)16-17-7-8-19-18(15-17)9-10-26(19)21(28)30-23(4,5)6;1-14(2,3)18-13(17)15-7-6-11-8-10(9-16)4-5-12(11)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-10-8-2-3-9-7(6-8)4-5-11-9;1-3(5)7-8-4(2)6;1-2(4)5-3;/h7-10,15H,11-14,16H2,1-6H3;4-9H,1-3H3;10H,4-7H2,1-3H3;2-6,11H;1-2H3;1H3;/q;;;;;-1;+1
InChIKeyFYQBZOJJLDUQJV-UHFFFAOYSA-N
MW1200.16 g/mol
LogP7.92
Rot. Bonds3

About CID 159858408

CID 159858408 (PubChem CID 159858408) has the molecular formula C61H81BN8NaO15 and a molecular weight of 1200.16 g/mol.

Molecular Properties

Compound NameCID 159858408
PubChem CID159858408
Molecular FormulaC61H81BN8NaO15
Molecular Weight1200.16 g/mol
Exact Mass1199.58
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCN(Cc2ccc3c(ccn3C(=O)OC(C)(C)C)c2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)OC(=O)n1ccc2cc(C=O)ccc21.[B-]OC(C)=O.[C-]#[N+]c1ccc2[nH]ccc2c1.[Na+]
InChIInChI=1S/C23H33N3O4.C14H15NO3.C9H18N2O2.C9H6N2.C4H6O4.C2H3BO2.Na/c1-22(2,3)29-20(27)25-13-11-24(12-14-25)16-17-7-8-19-18(15-17)9-10-26(19)21(28)30-23(4,5)6;1-14(2,3)18-13(17)15-7-6-11-8-10(9-16)4-5-12(11)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-10-8-2-3-9-7(6-8)4-5-11-9;1-3(5)7-8-4(2)6;1-2(4)5-3;/h7-10,15H,11-14,16H2,1-6H3;4-9H,1-3H3;10H,4-7H2,1-3H3;2-6,11H;1-2H3;1H3;/q;;;;;-1;+1
InChIKeyFYQBZOJJLDUQJV-UHFFFAOYSA-N
XLogP7.92
TPSA252.93 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds3
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001200.16
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 159230931
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
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tert-butyl 5-prop-1-enylindole-1-carboxylate
CID 139578351
tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
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CID 158219671
CID 158219671
4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid
CID 159200744
5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylbenzoic acid
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tert-butyl 5-(2-morpholin-4-ylethyl)indole-1-carboxylate
CID 66890074
tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazine-1-carboxylate
CID 112721458
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032

Frequently Asked Questions

What is the IUPAC name of CID 159858408?
The IUPAC name of CID 159858408 (CID 159858408) is not available.
What is the SMILES notation for CID 159858408?
The canonical SMILES for CID 159858408 is CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCN(Cc2ccc3c(ccn3C(=O)OC(C)(C)C)c2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)OC(=O)n1ccc2cc(C=O)ccc21.[B-]OC(C)=O.[C-]#[N+]c1ccc2[nH]ccc2c1.[Na+].
What is the InChIKey of CID 159858408?
The InChIKey is FYQBZOJJLDUQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4.C14H15NO3.C9H18N2O2.C9H6N2.C4H6O4.C2H3BO2.Na/c1-22(2,3)29-20(27)25-13-11-24(12-14-25)16-17-7-8-19-18(15-17)9-10-26(19)21(28)30-23(4,5)6;1-14(2,3)18-13(17)15-7-6-11-8-10(9-16)4-5-12(11)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-10-8-2-3-9-7(6-8)4-5-11-9;1-3(5)7-8-4(2)6;1-2(4)5-3;/h7-10,15H,11-14,16H2,1-6H3;4-9H,1-3H3;10H,4-7H2,1-3H3;2-6,11H;1-2H3;1H3;/q;;;;;-1;+1.
What are the key properties of CID 159858408?
CID 159858408 has a molecular weight of 1200.16 g/mol, XLogP of 7.92, 3 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159858408 is sourced from PubChem (CID 159858408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).