CID 157390434

C89H150ClN23O12S4 — CID 157390434

About CID 157390434

CID 157390434 (PubChem CID 157390434) has the molecular formula C89H150ClN23O12S4 and a molecular weight of 1903.08 g/mol.

Molecular Properties

• Compound Name: CID 157390434
• PubChem CID: 157390434
• Molecular Formula: C89H150ClN23O12S4
• Molecular Weight: 1903.08 g/mol
• Exact Mass: 1901.07
• IUPAC Name: —
• SMILES: CC(C)(C)OC(=O)N1CCC(CCCN)CC1.CC(C)(C)OC(=O)N1CCC(CCCNc2ncc3c(n2)CCN(S(C)(=O)=O)C3)CC1.CCc1cnc(Cl)nc1.CCc1cnc(N2CCC(CCCNc3ncc4c(n3)CCN(S(C)(=O)=O)C4)CC2)nc1.CCc1ncc2c(n1)CCC(S(C)(=O)=O)C2.CS(=O)(=O)N1CCc2nc(NCCCC3CCNCC3)ncc2C1.[2H][2H].[2H][2H].[H][2H]
• InChI: InChI=1S/C22H33N7O2S.C21H35N5O4S.C16H27N5O2S.C13H26N2O2.C11H16N2O2S.C6H7ClN2.3H2/c1-3-17-13-25-22(26-14-17)28-10-6-18(7-11-28)5-4-9-23-21-24-15-19-16-29(32(2,30)31)12-8-20(19)27-21;1-21(2,3)30-20(27)25-11-7-16(8-12-25)6-5-10-22-19-23-14-17-15-26(31(4,28)29)13-9-18(17)24-19;1-24(22,23)21-10-6-15-14(12-21)11-19-16(20-15)18-7-2-3-13-4-8-17-9-5-13;1-13(2,3)17-12(16)15-9-6-11(7-10-15)5-4-8-14;1-3-11-12-7-8-6-9(16(2,14)15)4-5-10(8)13-11;1-2-5-3-8-6(7)9-4-5;;;/h13-15,18H,3-12,16H2,1-2H3,(H,23,24,27);14,16H,5-13,15H2,1-4H3,(H,22,23,24);11,13,17H,2-10,12H2,1H3,(H,18,19,20);11H,4-10,14H2,1-3H3;7,9H,3-6H2,1-2H3;3-4H,2H2,1H3;3*1H/i;;;;;;2*1+1D;1+1
• InChIKey: BLYBTRKXDCCHRL-IJDBXBLQSA-N
• XLogP: 11.62
• TPSA: 437.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1903.08
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157390434?

The IUPAC name of CID 157390434 (CID 157390434) is not available.

What is the SMILES notation for CID 157390434?

The canonical SMILES for CID 157390434 is CC(C)(C)OC(=O)N1CCC(CCCN)CC1.CC(C)(C)OC(=O)N1CCC(CCCNc2ncc3c(n2)CCN(S(C)(=O)=O)C3)CC1.CCc1cnc(Cl)nc1.CCc1cnc(N2CCC(CCCNc3ncc4c(n3)CCN(S(C)(=O)=O)C4)CC2)nc1.CCc1ncc2c(n1)CCC(S(C)(=O)=O)C2.CS(=O)(=O)N1CCc2nc(NCCCC3CCNCC3)ncc2C1.[2H][2H].[2H][2H].[H][2H].

What is the InChIKey of CID 157390434?

The InChIKey is BLYBTRKXDCCHRL-IJDBXBLQSA-N. The full InChI is InChI=1S/C22H33N7O2S.C21H35N5O4S.C16H27N5O2S.C13H26N2O2.C11H16N2O2S.C6H7ClN2.3H2/c1-3-17-13-25-22(26-14-17)28-10-6-18(7-11-28)5-4-9-23-21-24-15-19-16-29(32(2,30)31)12-8-20(19)27-21;1-21(2,3)30-20(27)25-11-7-16(8-12-25)6-5-10-22-19-23-14-17-15-26(31(4,28)29)13-9-18(17)24-19;1-24(22,23)21-10-6-15-14(12-21)11-19-16(20-15)18-7-2-3-13-4-8-17-9-5-13;1-13(2,3)17-12(16)15-9-6-11(7-10-15)5-4-8-14;1-3-11-12-7-8-6-9(16(2,14)15)4-5-10(8)13-11;1-2-5-3-8-6(7)9-4-5;;;/h13-15,18H,3-12,16H2,1-2H3,(H,23,24,27);14,16H,5-13,15H2,1-4H3,(H,22,23,24);11,13,17H,2-10,12H2,1H3,(H,18,19,20);11H,4-10,14H2,1-3H3;7,9H,3-6H2,1-2H3;3-4H,2H2,1H3;3*1H/i;;;;;;2*1+1D;1+1.

What are the key properties of CID 157390434?

CID 157390434 has a molecular weight of 1903.08 g/mol, XLogP of 11.62, 26 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157390434 is sourced from PubChem (CID 157390434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).