CID 58038780

C73H96N5O15S+ — CID 58038780

About CID 58038780

CID 58038780 (PubChem CID 58038780) has the molecular formula C73H96N5O15S+ and a molecular weight of 1315.66 g/mol.

Molecular Properties

• Compound Name: CID 58038780
• PubChem CID: 58038780
• Molecular Formula: C73H96N5O15S+
• Molecular Weight: 1315.66 g/mol
• Exact Mass: 1314.66
• IUPAC Name: —
• SMILES: [CH]CCC[N+]1=C(/C=C/C2=C(Oc3ccccc3)/C(=C/C=C3/N(CCCCCC(=O)CCCCCC(CC(=O)CCCCC(=O)NCCCCC(NC(=O)NC(CCC(C)=O)C(=O)O)C(=O)O)C(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C73H95N5O15S/c1-7-8-46-77-62-35-19-18-33-58(62)72(3,4)64(77)43-38-51-26-24-27-52(67(51)93-56-31-15-10-16-32-56)39-44-65-73(5,6)59-49-57(94(90,91)92)40-42-63(59)78(65)47-23-11-14-29-54(80)28-13-9-12-25-53(68(83)84)48-55(81)30-17-20-36-66(82)74-45-22-21-34-60(69(85)86)75-71(89)76-61(70(87)88)41-37-50(2)79/h1,10,15-16,18-19,31-33,35,38-40,42-44,49,53,60-61H,7-9,11-14,17,20-30,34,36-37,41,45-48H2,2-6H3,(H6-,74,75,76,82,83,84,85,86,87,88,89,90,91,92)/p+1
• InChIKey: JXNYOSAKSVFYIV-UHFFFAOYSA-O
• XLogP: 12.64
• TPSA: 303.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 41
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1315.66
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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 58038780?

The IUPAC name of CID 58038780 (CID 58038780) is not available.

What is the SMILES notation for CID 58038780?

The canonical SMILES for CID 58038780 is [CH]CCC[N+]1=C(/C=C/C2=C(Oc3ccccc3)/C(=C/C=C3/N(CCCCCC(=O)CCCCCC(CC(=O)CCCCC(=O)NCCCCC(NC(=O)NC(CCC(C)=O)C(=O)O)C(=O)O)C(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2ccccc21.

What is the InChIKey of CID 58038780?

The InChIKey is JXNYOSAKSVFYIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C73H95N5O15S/c1-7-8-46-77-62-35-19-18-33-58(62)72(3,4)64(77)43-38-51-26-24-27-52(67(51)93-56-31-15-10-16-32-56)39-44-65-73(5,6)59-49-57(94(90,91)92)40-42-63(59)78(65)47-23-11-14-29-54(80)28-13-9-12-25-53(68(83)84)48-55(81)30-17-20-36-66(82)74-45-22-21-34-60(69(85)86)75-71(89)76-61(70(87)88)41-37-50(2)79/h1,10,15-16,18-19,31-33,35,38-40,42-44,49,53,60-61H,7-9,11-14,17,20-30,34,36-37,41,45-48H2,2-6H3,(H6-,74,75,76,82,83,84,85,86,87,88,89,90,91,92)/p+1.

What are the key properties of CID 58038780?

CID 58038780 has a molecular weight of 1315.66 g/mol, XLogP of 12.64, 41 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 58038780 is sourced from PubChem (CID 58038780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).