CID 160916798

C95H100N8O13S3 — CID 160916798

IUPAC—
SMILESC.C.C#CC.NCC(O)c1ccccc1Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1.O=C1COC(c2ccccc2Cc2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)CN1.O=[N+]([O-])CC(O)c1ccccc1Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1.[2H][2H].[H][2H].c1ccc(C2CNCCO2)c(Cc2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C25H22N2O4S.C23H20N2O5S.C23H22N2O3S.C19H20N2O.C3H4.2CH4.2H2/c28-25-17-31-24(16-26-25)22-9-5-4-6-19(22)14-18-10-11-23-20(15-18)12-13-27(23)32(29,30)21-7-2-1-3-8-21;26-23(16-25(27)28)21-9-5-4-6-18(21)14-17-10-11-22-19(15-17)12-13-24(22)31(29,30)20-7-2-1-3-8-20;24-16-23(26)21-9-5-4-6-18(21)14-17-10-11-22-19(15-17)12-13-25(22)29(27,28)20-7-2-1-3-8-20;1-2-4-17(19-13-20-9-10-22-19)15(3-1)11-14-5-6-18-16(12-14)7-8-21-18;1-3-2;;;;/h1-13,15,24H,14,16-17H2,(H,26,28);1-13,15,23,26H,14,16H2;1-13,15,23,26H,14,16,24H2;1-8,12,19-21H,9-11,13H2;1H,2H3;2*1H4;2*1H/i;;;;;;;1+1D;1+1
InChIKeySRMSOLIJLQLDGT-MCZZZRJESA-N
MW1661.11 g/mol
LogP16.72
Rot. Bonds21

About CID 160916798

CID 160916798 (PubChem CID 160916798) has the molecular formula C95H100N8O13S3 and a molecular weight of 1661.11 g/mol.

Molecular Properties

Compound NameCID 160916798
PubChem CID160916798
Molecular FormulaC95H100N8O13S3
Molecular Weight1661.11 g/mol
Exact Mass1659.68
IUPAC Name—
SMILESC.C.C#CC.NCC(O)c1ccccc1Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1.O=C1COC(c2ccccc2Cc2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)CN1.O=[N+]([O-])CC(O)c1ccccc1Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1.[2H][2H].[H][2H].c1ccc(C2CNCCO2)c(Cc2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C25H22N2O4S.C23H20N2O5S.C23H22N2O3S.C19H20N2O.C3H4.2CH4.2H2/c28-25-17-31-24(16-26-25)22-9-5-4-6-19(22)14-18-10-11-23-20(15-18)12-13-27(23)32(29,30)21-7-2-1-3-8-21;26-23(16-25(27)28)21-9-5-4-6-18(21)14-17-10-11-22-19(15-17)12-13-24(22)31(29,30)20-7-2-1-3-8-20;24-16-23(26)21-9-5-4-6-18(21)14-17-10-11-22-19(15-17)12-13-25(22)29(27,28)20-7-2-1-3-8-20;1-2-4-17(19-13-20-9-10-22-19)15(3-1)11-14-5-6-18-16(12-14)7-8-21-18;1-3-2;;;;/h1-13,15,24H,14,16-17H2,(H,26,28);1-13,15,23,26H,14,16H2;1-13,15,23,26H,14,16,24H2;1-8,12,19-21H,9-11,13H2;1H,2H3;2*1H4;2*1H/i;;;;;;;1+1D;1+1
InChIKeySRMSOLIJLQLDGT-MCZZZRJESA-N
XLogP16.72
TPSA302.21 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001661.11
LogP ≤ 516.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160916798?
The IUPAC name of CID 160916798 (CID 160916798) is not available.
What is the SMILES notation for CID 160916798?
The canonical SMILES for CID 160916798 is C.C.C#CC.NCC(O)c1ccccc1Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1.O=C1COC(c2ccccc2Cc2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)CN1.O=[N+]([O-])CC(O)c1ccccc1Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1.[2H][2H].[H][2H].c1ccc(C2CNCCO2)c(Cc2ccc3[nH]ccc3c2)c1.
What is the InChIKey of CID 160916798?
The InChIKey is SRMSOLIJLQLDGT-MCZZZRJESA-N. The full InChI is InChI=1S/C25H22N2O4S.C23H20N2O5S.C23H22N2O3S.C19H20N2O.C3H4.2CH4.2H2/c28-25-17-31-24(16-26-25)22-9-5-4-6-19(22)14-18-10-11-23-20(15-18)12-13-27(23)32(29,30)21-7-2-1-3-8-21;26-23(16-25(27)28)21-9-5-4-6-18(21)14-17-10-11-22-19(15-17)12-13-24(22)31(29,30)20-7-2-1-3-8-20;24-16-23(26)21-9-5-4-6-18(21)14-17-10-11-22-19(15-17)12-13-25(22)29(27,28)20-7-2-1-3-8-20;1-2-4-17(19-13-20-9-10-22-19)15(3-1)11-14-5-6-18-16(12-14)7-8-21-18;1-3-2;;;;/h1-13,15,24H,14,16-17H2,(H,26,28);1-13,15,23,26H,14,16H2;1-13,15,23,26H,14,16,24H2;1-8,12,19-21H,9-11,13H2;1H,2H3;2*1H4;2*1H/i;;;;;;;1+1D;1+1.
What are the key properties of CID 160916798?
CID 160916798 has a molecular weight of 1661.11 g/mol, XLogP of 16.72, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160916798 is sourced from PubChem (CID 160916798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).