CID 157224173

C60H87BClIN21O8 — CID 157224173

IUPAC—
SMILESCCOC(=O)CCCCCCN.CCOC(=O)CCCCCCN(c1cnccn1)c1nccn2ncnc12.CCOC(=O)CCCCCCNc1cnccn1.Cl.Ic1cnccn1.O=C(CCCCCCN(c1cnccn1)c1nccn2ncnc12)NO.[B]
InChIInChI=1S/C18H23N7O2.C16H20N8O2.C13H21N3O2.C9H19NO2.C4H3IN2.B.ClH/c1-2-27-16(26)7-5-3-4-6-11-24(15-13-19-8-9-20-15)17-18-22-14-23-25(18)12-10-21-17;25-14(22-26)5-3-1-2-4-9-23(13-11-17-6-7-18-13)15-16-20-12-21-24(16)10-8-19-15;1-2-18-13(17)7-5-3-4-6-8-15-12-11-14-9-10-16-12;1-2-12-9(11)7-5-3-4-6-8-10;5-4-3-6-1-2-7-4;;/h8-10,12-14H,2-7,11H2,1H3;6-8,10-12,26H,1-5,9H2,(H,22,25);9-11H,2-8H2,1H3,(H,15,16);2-8,10H2,1H3;1-3H;;1H
InChIKeyLNNQBRTVPIBYSR-UHFFFAOYSA-N
MW1403.66 g/mol
LogP9.06
Rot. Bonds35

About CID 157224173

CID 157224173 (PubChem CID 157224173) has the molecular formula C60H87BClIN21O8 and a molecular weight of 1403.66 g/mol.

Molecular Properties

Compound NameCID 157224173
PubChem CID157224173
Molecular FormulaC60H87BClIN21O8
Molecular Weight1403.66 g/mol
Exact Mass1402.59
IUPAC Name—
SMILESCCOC(=O)CCCCCCN.CCOC(=O)CCCCCCN(c1cnccn1)c1nccn2ncnc12.CCOC(=O)CCCCCCNc1cnccn1.Cl.Ic1cnccn1.O=C(CCCCCCN(c1cnccn1)c1nccn2ncnc12)NO.[B]
InChIInChI=1S/C18H23N7O2.C16H20N8O2.C13H21N3O2.C9H19NO2.C4H3IN2.B.ClH/c1-2-27-16(26)7-5-3-4-6-11-24(15-13-19-8-9-20-15)17-18-22-14-23-25(18)12-10-21-17;25-14(22-26)5-3-1-2-4-9-23(13-11-17-6-7-18-13)15-16-20-12-21-24(16)10-8-19-15;1-2-18-13(17)7-5-3-4-6-8-15-12-11-14-9-10-16-12;1-2-12-9(11)7-5-3-4-6-8-10;5-4-3-6-1-2-7-4;;/h8-10,12-14H,2-7,11H2,1H3;6-8,10-12,26H,1-5,9H2,(H,22,25);9-11H,2-8H2,1H3,(H,15,16);2-8,10H2,1H3;1-3H;;1H
InChIKeyLNNQBRTVPIBYSR-UHFFFAOYSA-N
XLogP9.06
TPSA362.04 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds35
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001403.66
LogP ≤ 59.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-[di(pyrazin-2-yl)amino]heptanoate
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7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]-N-methylheptanamide
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2-bromo-4-phenylpyridine;ethyl 7-[(5-phenyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-phenyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;molecular iodine;4-phenyl-N-pyridin-2-ylpyridin-2-amine;triiodide;hydroiodide
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ethyl 4-[(3-methylpyrazin-2-yl)amino]butanoate
CID 83062864
ethyl 4-[(5-aminopyrazin-2-yl)amino]butanoate
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N-[4-[ethylamino(methyl)amino]butyl]pyrazin-2-amine
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ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate
CID 90348233
1,3-benzothiazol-2-amine;7-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]-N-hydroxyheptanamide;2-bromopyridine;ethyl 7-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]heptanoate;molecular iodine;N-pyridin-2-yl-1,3-benzothiazol-2-amine
CID 159882720
ethyl 16-aminohexadecanoate;hydrobromide
CID 173405590
ethyl 4-[(5-carbamothioylpyrazin-2-yl)amino]butanoate
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Frequently Asked Questions

What is the IUPAC name of CID 157224173?
The IUPAC name of CID 157224173 (CID 157224173) is not available.
What is the SMILES notation for CID 157224173?
The canonical SMILES for CID 157224173 is CCOC(=O)CCCCCCN.CCOC(=O)CCCCCCN(c1cnccn1)c1nccn2ncnc12.CCOC(=O)CCCCCCNc1cnccn1.Cl.Ic1cnccn1.O=C(CCCCCCN(c1cnccn1)c1nccn2ncnc12)NO.[B].
What is the InChIKey of CID 157224173?
The InChIKey is LNNQBRTVPIBYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2.C16H20N8O2.C13H21N3O2.C9H19NO2.C4H3IN2.B.ClH/c1-2-27-16(26)7-5-3-4-6-11-24(15-13-19-8-9-20-15)17-18-22-14-23-25(18)12-10-21-17;25-14(22-26)5-3-1-2-4-9-23(13-11-17-6-7-18-13)15-16-20-12-21-24(16)10-8-19-15;1-2-18-13(17)7-5-3-4-6-8-15-12-11-14-9-10-16-12;1-2-12-9(11)7-5-3-4-6-8-10;5-4-3-6-1-2-7-4;;/h8-10,12-14H,2-7,11H2,1H3;6-8,10-12,26H,1-5,9H2,(H,22,25);9-11H,2-8H2,1H3,(H,15,16);2-8,10H2,1H3;1-3H;;1H.
What are the key properties of CID 157224173?
CID 157224173 has a molecular weight of 1403.66 g/mol, XLogP of 9.06, 35 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157224173 is sourced from PubChem (CID 157224173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).