CID 161076698

C92H120BClF2N12NaO25S4 — CID 161076698

IUPAC—
SMILESC1CCNCC1.CC(=O)OOC(C)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(OC4CCC(=O)CC4)cc(F)cc23)cc1NS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(OC4CCC(N5CCCCC5)CC4)cc(F)cc23)cc1NS(C)(=O)=O.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OC2CCC(=O)CC2)cc1.O=C1CCC(O)CC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C30H39FN6O5S.C25H28FN5O6S.C13H16O4S.C7H7ClO2S.C6H10O2.C5H11N.C4H6O4.C2H3BO2.Na/c1-40-29-25(35-43(2,38)39)16-20(19-32-29)27-24-17-21(31)18-26(28(24)34-30(33-27)37-12-14-41-15-13-37)42-23-8-6-22(7-9-23)36-10-4-3-5-11-36;1-35-24-20(30-38(2,33)34)11-15(14-27-24)22-19-12-16(26)13-21(37-18-5-3-17(32)4-6-18)23(19)29-25(28-22)31-7-9-36-10-8-31;1-10-2-8-13(9-3-10)18(15,16)17-12-6-4-11(14)5-7-12;1-6-2-4-7(5-3-6)11(8,9)10;7-5-1-2-6(8)4-3-5;1-2-4-6-5-3-1;1-3(5)7-8-4(2)6;1-2(4)5-3;/h16-19,22-23,35H,3-15H2,1-2H3;11-14,18,30H,3-10H2,1-2H3;2-3,8-9,12H,4-7H2,1H3;2-5H,1H3;5,7H,1-4H2;6H,1-5H2;1-2H3;1H3;/q;;;;;;;-1;+1
InChIKeyMKGQWXSMAUGBQC-UHFFFAOYSA-N
MW2029.55 g/mol
LogP9.21
Rot. Bonds19

About CID 161076698

CID 161076698 (PubChem CID 161076698) has the molecular formula C92H120BClF2N12NaO25S4 and a molecular weight of 2029.55 g/mol.

Molecular Properties

Compound NameCID 161076698
PubChem CID161076698
Molecular FormulaC92H120BClF2N12NaO25S4
Molecular Weight2029.55 g/mol
Exact Mass2027.70
IUPAC Name—
SMILESC1CCNCC1.CC(=O)OOC(C)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(OC4CCC(=O)CC4)cc(F)cc23)cc1NS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(OC4CCC(N5CCCCC5)CC4)cc(F)cc23)cc1NS(C)(=O)=O.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OC2CCC(=O)CC2)cc1.O=C1CCC(O)CC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C30H39FN6O5S.C25H28FN5O6S.C13H16O4S.C7H7ClO2S.C6H10O2.C5H11N.C4H6O4.C2H3BO2.Na/c1-40-29-25(35-43(2,38)39)16-20(19-32-29)27-24-17-21(31)18-26(28(24)34-30(33-27)37-12-14-41-15-13-37)42-23-8-6-22(7-9-23)36-10-4-3-5-11-36;1-35-24-20(30-38(2,33)34)11-15(14-27-24)22-19-12-16(26)13-21(37-18-5-3-17(32)4-6-18)23(19)29-25(28-22)31-7-9-36-10-8-31;1-10-2-8-13(9-3-10)18(15,16)17-12-6-4-11(14)5-7-12;1-6-2-4-7(5-3-6)11(8,9)10;7-5-1-2-6(8)4-3-5;1-2-4-6-5-3-1;1-3(5)7-8-4(2)6;1-2(4)5-3;/h16-19,22-23,35H,3-15H2,1-2H3;11-14,18,30H,3-10H2,1-2H3;2-3,8-9,12H,4-7H2,1H3;2-5H,1H3;5,7H,1-4H2;6H,1-5H2;1-2H3;1H3;/q;;;;;;;-1;+1
InChIKeyMKGQWXSMAUGBQC-UHFFFAOYSA-N
XLogP9.21
TPSA474.66 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds19
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002029.55
LogP ≤ 59.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161076698?
The IUPAC name of CID 161076698 (CID 161076698) is not available.
What is the SMILES notation for CID 161076698?
The canonical SMILES for CID 161076698 is C1CCNCC1.CC(=O)OOC(C)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(OC4CCC(=O)CC4)cc(F)cc23)cc1NS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(OC4CCC(N5CCCCC5)CC4)cc(F)cc23)cc1NS(C)(=O)=O.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OC2CCC(=O)CC2)cc1.O=C1CCC(O)CC1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 161076698?
The InChIKey is MKGQWXSMAUGBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN6O5S.C25H28FN5O6S.C13H16O4S.C7H7ClO2S.C6H10O2.C5H11N.C4H6O4.C2H3BO2.Na/c1-40-29-25(35-43(2,38)39)16-20(19-32-29)27-24-17-21(31)18-26(28(24)34-30(33-27)37-12-14-41-15-13-37)42-23-8-6-22(7-9-23)36-10-4-3-5-11-36;1-35-24-20(30-38(2,33)34)11-15(14-27-24)22-19-12-16(26)13-21(37-18-5-3-17(32)4-6-18)23(19)29-25(28-22)31-7-9-36-10-8-31;1-10-2-8-13(9-3-10)18(15,16)17-12-6-4-11(14)5-7-12;1-6-2-4-7(5-3-6)11(8,9)10;7-5-1-2-6(8)4-3-5;1-2-4-6-5-3-1;1-3(5)7-8-4(2)6;1-2(4)5-3;/h16-19,22-23,35H,3-15H2,1-2H3;11-14,18,30H,3-10H2,1-2H3;2-3,8-9,12H,4-7H2,1H3;2-5H,1H3;5,7H,1-4H2;6H,1-5H2;1-2H3;1H3;/q;;;;;;;-1;+1.
What are the key properties of CID 161076698?
CID 161076698 has a molecular weight of 2029.55 g/mol, XLogP of 9.21, 19 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161076698 is sourced from PubChem (CID 161076698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).