CID 158816019

C36H55Br2IN2O11S3 — CID 158816019

IUPAC—
SMILESCCOC(=O)C(=NS(=O)C(C)(C)C)c1ccc(Br)cc1OCOC.CCOC(=O)C1(c2ccc(Br)cc2OCOC)CN1S(=O)C(C)(C)C.C[S+](C)(C)=O.[I-]
InChIInChI=1S/C17H24BrNO5S.C16H22BrNO5S.C3H9OS.HI/c1-6-23-15(20)17(10-19(17)25(21)16(2,3)4)13-8-7-12(18)9-14(13)24-11-22-5;1-6-22-15(19)14(18-24(20)16(2,3)4)12-8-7-11(17)9-13(12)23-10-21-5;1-5(2,3)4;/h7-9H,6,10-11H2,1-5H3;7-9H,6,10H2,1-5H3;1-3H3;1H/q;;+1;/p-1
InChIKeyLNFMHCKEJABRMD-UHFFFAOYSA-M
MW1074.75 g/mol
LogP3.59
Rot. Bonds14

About CID 158816019

CID 158816019 (PubChem CID 158816019) has the molecular formula C36H55Br2IN2O11S3 and a molecular weight of 1074.75 g/mol.

Molecular Properties

Compound NameCID 158816019
PubChem CID158816019
Molecular FormulaC36H55Br2IN2O11S3
Molecular Weight1074.75 g/mol
Exact Mass1072.04
IUPAC Name—
SMILESCCOC(=O)C(=NS(=O)C(C)(C)C)c1ccc(Br)cc1OCOC.CCOC(=O)C1(c2ccc(Br)cc2OCOC)CN1S(=O)C(C)(C)C.C[S+](C)(C)=O.[I-]
InChIInChI=1S/C17H24BrNO5S.C16H22BrNO5S.C3H9OS.HI/c1-6-23-15(20)17(10-19(17)25(21)16(2,3)4)13-8-7-12(18)9-14(13)24-11-22-5;1-6-22-15(19)14(18-24(20)16(2,3)4)12-8-7-11(17)9-13(12)23-10-21-5;1-5(2,3)4;/h7-9H,6,10-11H2,1-5H3;7-9H,6,10H2,1-5H3;1-3H3;1H/q;;+1;/p-1
InChIKeyLNFMHCKEJABRMD-UHFFFAOYSA-M
XLogP3.59
TPSA156.10 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.75
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158816019?
The IUPAC name of CID 158816019 (CID 158816019) is not available.
What is the SMILES notation for CID 158816019?
The canonical SMILES for CID 158816019 is CCOC(=O)C(=NS(=O)C(C)(C)C)c1ccc(Br)cc1OCOC.CCOC(=O)C1(c2ccc(Br)cc2OCOC)CN1S(=O)C(C)(C)C.C[S+](C)(C)=O.[I-].
What is the InChIKey of CID 158816019?
The InChIKey is LNFMHCKEJABRMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24BrNO5S.C16H22BrNO5S.C3H9OS.HI/c1-6-23-15(20)17(10-19(17)25(21)16(2,3)4)13-8-7-12(18)9-14(13)24-11-22-5;1-6-22-15(19)14(18-24(20)16(2,3)4)12-8-7-11(17)9-13(12)23-10-21-5;1-5(2,3)4;/h7-9H,6,10-11H2,1-5H3;7-9H,6,10H2,1-5H3;1-3H3;1H/q;;+1;/p-1.
What are the key properties of CID 158816019?
CID 158816019 has a molecular weight of 1074.75 g/mol, XLogP of 3.59, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158816019 is sourced from PubChem (CID 158816019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).