CID 58331074

C69H87N9O10S3 — CID 58331074

About CID 58331074

CID 58331074 (PubChem CID 58331074) has the molecular formula C69H87N9O10S3 and a molecular weight of 1298.71 g/mol.

Molecular Properties

• Compound Name: CID 58331074
• PubChem CID: 58331074
• Molecular Formula: C69H87N9O10S3
• Molecular Weight: 1298.71 g/mol
• Exact Mass: 1297.57
• IUPAC Name: —
• SMILES: [CH]CCN1c2ccc3c(S(=O)(=O)N(C)CCCC(=O)NC([CH])C(=O)NCc4cc5c(nc4CCCCCC[C@@H]([CH])c4cnc(C)nc4)NCCC5)cccc3c2C(C)(C)C1CCCCCC1=[N+](CCCS(=O)(=O)[O-])c2ccc3ccc(S(=O)(=O)O)cc3c2C1(C)C
• InChI: InChI=1S/C69H87N9O10S3/c1-10-37-77-59-35-33-54-55(64(59)68(5,6)61(77)27-16-13-17-28-62-69(7,8)65-56-42-53(91(86,87)88)32-30-49(56)31-34-58(65)78(62)39-21-40-89(81,82)83)24-18-26-60(54)90(84,85)76(9)38-20-29-63(79)74-47(3)67(80)73-43-51-41-50-23-19-36-70-66(50)75-57(51)25-15-12-11-14-22-46(2)52-44-71-48(4)72-45-52/h1-3,18,24,26,30-35,41-42,44-47,61H,10-17,19-23,25,27-29,36-40,43H2,4-9H3,(H4-,70,73,74,75,79,80,81,82,83,86,87,88)/t46-,47?,61?/m1/s1
• InChIKey: DMEZMSNUESOFQS-CPAFNRHGSA-N
• XLogP: 10.52
• TPSA: 264.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.71
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 58331074?

The IUPAC name of CID 58331074 (CID 58331074) is not available.

What is the SMILES notation for CID 58331074?

The canonical SMILES for CID 58331074 is [CH]CCN1c2ccc3c(S(=O)(=O)N(C)CCCC(=O)NC([CH])C(=O)NCc4cc5c(nc4CCCCCC[C@@H]([CH])c4cnc(C)nc4)NCCC5)cccc3c2C(C)(C)C1CCCCCC1=[N+](CCCS(=O)(=O)[O-])c2ccc3ccc(S(=O)(=O)O)cc3c2C1(C)C.

What is the InChIKey of CID 58331074?

The InChIKey is DMEZMSNUESOFQS-CPAFNRHGSA-N. The full InChI is InChI=1S/C69H87N9O10S3/c1-10-37-77-59-35-33-54-55(64(59)68(5,6)61(77)27-16-13-17-28-62-69(7,8)65-56-42-53(91(86,87)88)32-30-49(56)31-34-58(65)78(62)39-21-40-89(81,82)83)24-18-26-60(54)90(84,85)76(9)38-20-29-63(79)74-47(3)67(80)73-43-51-41-50-23-19-36-70-66(50)75-57(51)25-15-12-11-14-22-46(2)52-44-71-48(4)72-45-52/h1-3,18,24,26,30-35,41-42,44-47,61H,10-17,19-23,25,27-29,36-40,43H2,4-9H3,(H4-,70,73,74,75,79,80,81,82,83,86,87,88)/t46-,47?,61?/m1/s1.

What are the key properties of CID 58331074?

CID 58331074 has a molecular weight of 1298.71 g/mol, XLogP of 10.52, 31 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 58331074 is sourced from PubChem (CID 58331074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).