CID 159030604

C70H88BI6N3O19S- — CID 159030604

IUPAC—
SMILESCCOc1ccccc1OC(c1ccccc1)C1CNCCO1.CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1.CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1.CS(=O)(=O)O.I.II.I[I-]I.O=C(O)CCC(=O)O.O=C(O)[C@H](O)c1ccccc1.[B]
InChIInChI=1S/3C19H23NO3.C8H8O3.C4H6O4.CH4O3S.B.I3.I2.HI/c3*1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18;9-7(8(10)11)6-4-2-1-3-5-6;5-3(6)1-2-4(7)8;1-5(2,3)4;;1-3-2;1-2;/h3*3-11,18-20H,2,12-14H2,1H3;1-5,7,9H,(H,10,11);1-2H2,(H,5,6)(H,7,8);1H3,(H,2,3,4);;;;1H/q;;;;;;;-1;;/t2*18-,19-;;7-;;;;;;/m00.1....../s1
InChIKeyMNKKXTBKBFOGJY-XNVWOMOTSA-N
MW2079.78 g/mol
LogP10.61
Rot. Bonds23

About CID 159030604

CID 159030604 (PubChem CID 159030604) has the molecular formula C70H88BI6N3O19S- and a molecular weight of 2079.78 g/mol.

Molecular Properties

Compound NameCID 159030604
PubChem CID159030604
Molecular FormulaC70H88BI6N3O19S-
Molecular Weight2079.78 g/mol
Exact Mass2079.01
IUPAC Name—
SMILESCCOc1ccccc1OC(c1ccccc1)C1CNCCO1.CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1.CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1.CS(=O)(=O)O.I.II.I[I-]I.O=C(O)CCC(=O)O.O=C(O)[C@H](O)c1ccccc1.[B]
InChIInChI=1S/3C19H23NO3.C8H8O3.C4H6O4.CH4O3S.B.I3.I2.HI/c3*1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18;9-7(8(10)11)6-4-2-1-3-5-6;5-3(6)1-2-4(7)8;1-5(2,3)4;;1-3-2;1-2;/h3*3-11,18-20H,2,12-14H2,1H3;1-5,7,9H,(H,10,11);1-2H2,(H,5,6)(H,7,8);1H3,(H,2,3,4);;;;1H/q;;;;;;;-1;;/t2*18-,19-;;7-;;;;;;/m00.1....../s1
InChIKeyMNKKXTBKBFOGJY-XNVWOMOTSA-N
XLogP10.61
TPSA305.66 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002079.78
LogP ≤ 510.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine;methanesulfonic acid;hydrate
CID 88922222
(2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine;hydrochloride
CID 46178247
2-[(2-ethoxyphenoxy)methyl]morpholine;(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine
CID 174902132
2-[(2-ethoxyphenoxy)-(4-methylphenyl)methyl]morpholine
CID 74337094
(2S)-2-[(2-ethoxy-5-fluorophenoxy)-phenylmethyl]morpholine
CID 59166814
2-[(2-ethoxyphenoxy)-(4-methoxyphenyl)methyl]morpholine
CID 10066040
3-ethoxy-4-[(S)-[(2S)-morpholin-2-yl]-phenylmethoxy]phenol;formic acid
CID 76974552
2-[(2-ethoxyphenoxy)-[4-(trifluoromethyl)phenyl]methyl]morpholine
CID 23458462
(2R)-2-[(2-ethoxyphenoxy)-pyridin-3-ylmethyl]morpholine
CID 59166891
2-[(2-ethoxyphenoxy)-(3-fluorophenyl)methyl]morpholine
CID 11530042
(2S)-2-[(R)-(4-chloro-2-ethoxyphenoxy)-phenylmethyl]morpholine
CID 68597009
2-[(2-ethoxyphenoxy)-pyridin-3-ylmethyl]morpholine
CID 11616643

Frequently Asked Questions

What is the IUPAC name of CID 159030604?
The IUPAC name of CID 159030604 (CID 159030604) is not available.
What is the SMILES notation for CID 159030604?
The canonical SMILES for CID 159030604 is CCOc1ccccc1OC(c1ccccc1)C1CNCCO1.CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1.CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1.CS(=O)(=O)O.I.II.I[I-]I.O=C(O)CCC(=O)O.O=C(O)[C@H](O)c1ccccc1.[B].
What is the InChIKey of CID 159030604?
The InChIKey is MNKKXTBKBFOGJY-XNVWOMOTSA-N. The full InChI is InChI=1S/3C19H23NO3.C8H8O3.C4H6O4.CH4O3S.B.I3.I2.HI/c3*1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18;9-7(8(10)11)6-4-2-1-3-5-6;5-3(6)1-2-4(7)8;1-5(2,3)4;;1-3-2;1-2;/h3*3-11,18-20H,2,12-14H2,1H3;1-5,7,9H,(H,10,11);1-2H2,(H,5,6)(H,7,8);1H3,(H,2,3,4);;;;1H/q;;;;;;;-1;;/t2*18-,19-;;7-;;;;;;/m00.1....../s1.
What are the key properties of CID 159030604?
CID 159030604 has a molecular weight of 2079.78 g/mol, XLogP of 10.61, 23 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159030604 is sourced from PubChem (CID 159030604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).