CID 160805198

C70H92Cl2N6O10S2 — CID 160805198

IUPAC—
SMILESC[C@@H]1[C@@H](C)CCC[C@@]2(COCCN2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)CCC[C@@]2(COCCN2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/2C35H46ClN3O5S/c2*1-23-5-3-14-35(22-43-16-15-37-35)30-10-7-27(30)19-39-20-34(13-4-6-25-17-28(36)9-11-29(25)34)21-44-32-12-8-26(18-31(32)39)33(40)38-45(41,42)24(23)2/h2*8-9,11-12,17-18,23-24,27,30,37H,3-7,10,13-16,19-22H2,1-2H3,(H,38,40)/t2*23-,24+,27-,30+,34-,35+/m00/s1
InChIKeySDPCQXABWWOJCL-NPKANHGVSA-N
MW1312.58 g/mol
LogP10.93
Rot. Bonds

About CID 160805198

CID 160805198 (PubChem CID 160805198) has the molecular formula C70H92Cl2N6O10S2 and a molecular weight of 1312.58 g/mol.

Molecular Properties

Compound NameCID 160805198
PubChem CID160805198
Molecular FormulaC70H92Cl2N6O10S2
Molecular Weight1312.58 g/mol
Exact Mass1310.57
IUPAC Name—
SMILESC[C@@H]1[C@@H](C)CCC[C@@]2(COCCN2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)CCC[C@@]2(COCCN2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/2C35H46ClN3O5S/c2*1-23-5-3-14-35(22-43-16-15-37-35)30-10-7-27(30)19-39-20-34(13-4-6-25-17-28(36)9-11-29(25)34)21-44-32-12-8-26(18-31(32)39)33(40)38-45(41,42)24(23)2/h2*8-9,11-12,17-18,23-24,27,30,37H,3-7,10,13-16,19-22H2,1-2H3,(H,38,40)/t2*23-,24+,27-,30+,34-,35+/m00/s1
InChIKeySDPCQXABWWOJCL-NPKANHGVSA-N
XLogP10.93
TPSA193.94 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001312.58
LogP ≤ 510.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Related Compounds

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CID 138669175
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CID 140924885
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Frequently Asked Questions

What is the IUPAC name of CID 160805198?
The IUPAC name of CID 160805198 (CID 160805198) is not available.
What is the SMILES notation for CID 160805198?
The canonical SMILES for CID 160805198 is C[C@@H]1[C@@H](C)CCC[C@@]2(COCCN2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)CCC[C@@]2(COCCN2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.
What is the InChIKey of CID 160805198?
The InChIKey is SDPCQXABWWOJCL-NPKANHGVSA-N. The full InChI is InChI=1S/2C35H46ClN3O5S/c2*1-23-5-3-14-35(22-43-16-15-37-35)30-10-7-27(30)19-39-20-34(13-4-6-25-17-28(36)9-11-29(25)34)21-44-32-12-8-26(18-31(32)39)33(40)38-45(41,42)24(23)2/h2*8-9,11-12,17-18,23-24,27,30,37H,3-7,10,13-16,19-22H2,1-2H3,(H,38,40)/t2*23-,24+,27-,30+,34-,35+/m00/s1.
What are the key properties of CID 160805198?
CID 160805198 has a molecular weight of 1312.58 g/mol, XLogP of 10.93, 0 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160805198 is sourced from PubChem (CID 160805198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).