CID 158451741

C59H79ClIN11O13S — CID 158451741

IUPAC—
SMILESCCOC(=O)CCCc1ccc(-c2cccc(CN3CCCC3)c2)cc1.COCCOc1nc(N)c([N+](=O)[O-])c(=O)[nH]1.COCCOc1nc(N)c([N+](=O)[O-])c(N(CC(=O)COC)Cc2ccc(-c3cccc(CN4CCCC4)c3)cc2)n1.Cl.[2H]I.[2H]S
InChIInChI=1S/C29H36N6O6.C23H29NO2.C7H10N4O5.ClH.HI.H2S/c1-39-14-15-41-29-31-27(30)26(35(37)38)28(32-29)34(19-25(36)20-40-2)18-21-8-10-23(11-9-21)24-7-5-6-22(16-24)17-33-12-3-4-13-33;1-2-26-23(25)10-6-7-19-11-13-21(14-12-19)22-9-5-8-20(17-22)18-24-15-3-4-16-24;1-15-2-3-16-7-9-5(8)4(11(13)14)6(12)10-7;;;/h5-11,16H,3-4,12-15,17-20H2,1-2H3,(H2,30,31,32);5,8-9,11-14,17H,2-4,6-7,10,15-16,18H2,1H3;2-3H2,1H3,(H3,8,9,10,12);2*1H;1H2/i/hD2
InChIKeyFNLKRBLLUMBAFM-ZSJDYOACSA-N
MW1346.78 g/mol
LogP8.75
Rot. Bonds28

About CID 158451741

CID 158451741 (PubChem CID 158451741) has the molecular formula C59H79ClIN11O13S and a molecular weight of 1346.78 g/mol.

Molecular Properties

Compound NameCID 158451741
PubChem CID158451741
Molecular FormulaC59H79ClIN11O13S
Molecular Weight1346.78 g/mol
Exact Mass1345.44
IUPAC Name—
SMILESCCOC(=O)CCCc1ccc(-c2cccc(CN3CCCC3)c2)cc1.COCCOc1nc(N)c([N+](=O)[O-])c(=O)[nH]1.COCCOc1nc(N)c([N+](=O)[O-])c(N(CC(=O)COC)Cc2ccc(-c3cccc(CN4CCCC4)c3)cc2)n1.Cl.[2H]I.[2H]S
InChIInChI=1S/C29H36N6O6.C23H29NO2.C7H10N4O5.ClH.HI.H2S/c1-39-14-15-41-29-31-27(30)26(35(37)38)28(32-29)34(19-25(36)20-40-2)18-21-8-10-23(11-9-21)24-7-5-6-22(16-24)17-33-12-3-4-13-33;1-2-26-23(25)10-6-7-19-11-13-21(14-12-19)22-9-5-8-20(17-22)18-24-15-3-4-16-24;1-15-2-3-16-7-9-5(8)4(11(13)14)6(12)10-7;;;/h5-11,16H,3-4,12-15,17-20H2,1-2H3,(H2,30,31,32);5,8-9,11-14,17H,2-4,6-7,10,15-16,18H2,1H3;2-3H2,1H3,(H3,8,9,10,12);2*1H;1H2/i/hD2
InChIKeyFNLKRBLLUMBAFM-ZSJDYOACSA-N
XLogP8.75
TPSA309.09 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001346.78
LogP ≤ 58.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158451741?
The IUPAC name of CID 158451741 (CID 158451741) is not available.
What is the SMILES notation for CID 158451741?
The canonical SMILES for CID 158451741 is CCOC(=O)CCCc1ccc(-c2cccc(CN3CCCC3)c2)cc1.COCCOc1nc(N)c([N+](=O)[O-])c(=O)[nH]1.COCCOc1nc(N)c([N+](=O)[O-])c(N(CC(=O)COC)Cc2ccc(-c3cccc(CN4CCCC4)c3)cc2)n1.Cl.[2H]I.[2H]S.
What is the InChIKey of CID 158451741?
The InChIKey is FNLKRBLLUMBAFM-ZSJDYOACSA-N. The full InChI is InChI=1S/C29H36N6O6.C23H29NO2.C7H10N4O5.ClH.HI.H2S/c1-39-14-15-41-29-31-27(30)26(35(37)38)28(32-29)34(19-25(36)20-40-2)18-21-8-10-23(11-9-21)24-7-5-6-22(16-24)17-33-12-3-4-13-33;1-2-26-23(25)10-6-7-19-11-13-21(14-12-19)22-9-5-8-20(17-22)18-24-15-3-4-16-24;1-15-2-3-16-7-9-5(8)4(11(13)14)6(12)10-7;;;/h5-11,16H,3-4,12-15,17-20H2,1-2H3,(H2,30,31,32);5,8-9,11-14,17H,2-4,6-7,10,15-16,18H2,1H3;2-3H2,1H3,(H3,8,9,10,12);2*1H;1H2/i/hD2.
What are the key properties of CID 158451741?
CID 158451741 has a molecular weight of 1346.78 g/mol, XLogP of 8.75, 28 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158451741 is sourced from PubChem (CID 158451741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).