CID 101274022

C40H49N5O13P+2 — CID 101274022

About CID 101274022

CID 101274022 (PubChem CID 101274022) has the molecular formula C40H49N5O13P+2 and a molecular weight of 838.83 g/mol.

Molecular Properties

• Compound Name: CID 101274022
• PubChem CID: 101274022
• Molecular Formula: C40H49N5O13P+2
• Molecular Weight: 838.83 g/mol
• Exact Mass: 838.31
• IUPAC Name: —
• SMILES: CC[N+](CC)(CC)OP(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(=O)c1ccccc1)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=[O+])c1ccccc1
• InChI: InChI=1S/C40H48N5O13P/c1-6-45(7-2,8-3)58-59(53-24-32-29(56-38(49)28-17-13-10-14-18-28)19-33(55-32)43-21-25(4)35(46)41-39(43)50)57-30-20-34(44-22-26(5)36(47)42-40(44)51)54-31(30)23-52-37(48)27-15-11-9-12-16-27/h9-18,21-22,29-34H,6-8,19-20,23-24H2,1-5H3,(H-,41,42,46,47,50,51)/q+1/p+1/t29-,30-,31+,32+,33+,34+,59?/m0/s1
• InChIKey: BMRFLJVVCABTNK-YNDDWUOJSA-O
• XLogP: 3.80
• TPSA: 211.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.83
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 101274022?

The IUPAC name of CID 101274022 (CID 101274022) is not available.

What is the SMILES notation for CID 101274022?

The canonical SMILES for CID 101274022 is CC[N+](CC)(CC)OP(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(=O)c1ccccc1)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=[O+])c1ccccc1.

What is the InChIKey of CID 101274022?

The InChIKey is BMRFLJVVCABTNK-YNDDWUOJSA-O. The full InChI is InChI=1S/C40H48N5O13P/c1-6-45(7-2,8-3)58-59(53-24-32-29(56-38(49)28-17-13-10-14-18-28)19-33(55-32)43-21-25(4)35(46)41-39(43)50)57-30-20-34(44-22-26(5)36(47)42-40(44)51)54-31(30)23-52-37(48)27-15-11-9-12-16-27/h9-18,21-22,29-34H,6-8,19-20,23-24H2,1-5H3,(H-,41,42,46,47,50,51)/q+1/p+1/t29-,30-,31+,32+,33+,34+,59?/m0/s1.

What are the key properties of CID 101274022?

CID 101274022 has a molecular weight of 838.83 g/mol, XLogP of 3.80, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 101274022 is sourced from PubChem (CID 101274022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).