CID 159975258

C100H171AcBN8O11+ — CID 159975258

IUPAC—
SMILESC=C(CC1CC(=O)N(CCCN(C)C)C1=O)CC(C)(C)CC(C)(C)C.C=C(CC1CC(=O)N(CCCN(C)C)C1=O)CC(C)(C)CC(C)(C)C.C=C(CC1CC(=O)N(CCC[N+](C)(C)CC(O)c2ccccc2)C1=O)CC(C)(C)CC(C)(C)C.C=C(CC1CC(=O)OC1=O)CC(C)(C)CC(C)(C)C.CN(C)CCCN.[Ac].[B].c1ccc(C2CO2)cc1
InChIInChI=1S/C29H47N2O3.2C21H38N2O2.C16H26O3.C8H8O.C5H14N2.Ac.B/c1-22(19-29(5,6)21-28(2,3)4)17-24-18-26(33)30(27(24)34)15-12-16-31(7,8)20-25(32)23-13-10-9-11-14-23;2*1-16(14-21(5,6)15-20(2,3)4)12-17-13-18(24)23(19(17)25)11-9-10-22(7)8;1-11(7-12-8-13(17)19-14(12)18)9-16(5,6)10-15(2,3)4;1-2-4-7(5-3-1)8-6-9-8;1-7(2)5-3-4-6;;/h9-11,13-14,24-25,32H,1,12,15-21H2,2-8H3;2*17H,1,9-15H2,2-8H3;12H,1,7-10H2,2-6H3;1-5,8H,6H2;3-6H2,1-2H3;;/q+1;;;;;;;
InChIKeyGOXSFFSBPQXHJR-UHFFFAOYSA-N
MW1899.32 g/mol
LogP18.73
Rot. Bonds39

About CID 159975258

CID 159975258 (PubChem CID 159975258) has the molecular formula C100H171AcBN8O11+ and a molecular weight of 1899.32 g/mol.

Molecular Properties

Compound NameCID 159975258
PubChem CID159975258
Molecular FormulaC100H171AcBN8O11+
Molecular Weight1899.32 g/mol
Exact Mass1898.34
IUPAC Name—
SMILESC=C(CC1CC(=O)N(CCCN(C)C)C1=O)CC(C)(C)CC(C)(C)C.C=C(CC1CC(=O)N(CCCN(C)C)C1=O)CC(C)(C)CC(C)(C)C.C=C(CC1CC(=O)N(CCC[N+](C)(C)CC(O)c2ccccc2)C1=O)CC(C)(C)CC(C)(C)C.C=C(CC1CC(=O)OC1=O)CC(C)(C)CC(C)(C)C.CN(C)CCCN.[Ac].[B].c1ccc(C2CO2)cc1
InChIInChI=1S/C29H47N2O3.2C21H38N2O2.C16H26O3.C8H8O.C5H14N2.Ac.B/c1-22(19-29(5,6)21-28(2,3)4)17-24-18-26(33)30(27(24)34)15-12-16-31(7,8)20-25(32)23-13-10-9-11-14-23;2*1-16(14-21(5,6)15-20(2,3)4)12-17-13-18(24)23(19(17)25)11-9-10-22(7)8;1-11(7-12-8-13(17)19-14(12)18)9-16(5,6)10-15(2,3)4;1-2-4-7(5-3-1)8-6-9-8;1-7(2)5-3-4-6;;/h9-11,13-14,24-25,32H,1,12,15-21H2,2-8H3;2*17H,1,9-15H2,2-8H3;12H,1,7-10H2,2-6H3;1-5,8H,6H2;3-6H2,1-2H3;;/q+1;;;;;;;
InChIKeyGOXSFFSBPQXHJR-UHFFFAOYSA-N
XLogP18.73
TPSA224.01 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds39
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001899.32
LogP ≤ 518.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159975258?
The IUPAC name of CID 159975258 (CID 159975258) is not available.
What is the SMILES notation for CID 159975258?
The canonical SMILES for CID 159975258 is C=C(CC1CC(=O)N(CCCN(C)C)C1=O)CC(C)(C)CC(C)(C)C.C=C(CC1CC(=O)N(CCCN(C)C)C1=O)CC(C)(C)CC(C)(C)C.C=C(CC1CC(=O)N(CCC[N+](C)(C)CC(O)c2ccccc2)C1=O)CC(C)(C)CC(C)(C)C.C=C(CC1CC(=O)OC1=O)CC(C)(C)CC(C)(C)C.CN(C)CCCN.[Ac].[B].c1ccc(C2CO2)cc1.
What is the InChIKey of CID 159975258?
The InChIKey is GOXSFFSBPQXHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N2O3.2C21H38N2O2.C16H26O3.C8H8O.C5H14N2.Ac.B/c1-22(19-29(5,6)21-28(2,3)4)17-24-18-26(33)30(27(24)34)15-12-16-31(7,8)20-25(32)23-13-10-9-11-14-23;2*1-16(14-21(5,6)15-20(2,3)4)12-17-13-18(24)23(19(17)25)11-9-10-22(7)8;1-11(7-12-8-13(17)19-14(12)18)9-16(5,6)10-15(2,3)4;1-2-4-7(5-3-1)8-6-9-8;1-7(2)5-3-4-6;;/h9-11,13-14,24-25,32H,1,12,15-21H2,2-8H3;2*17H,1,9-15H2,2-8H3;12H,1,7-10H2,2-6H3;1-5,8H,6H2;3-6H2,1-2H3;;/q+1;;;;;;;.
What are the key properties of CID 159975258?
CID 159975258 has a molecular weight of 1899.32 g/mol, XLogP of 18.73, 39 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159975258 is sourced from PubChem (CID 159975258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).