CID 145149646

C67H106N7O18Si-2 — CID 145149646

About CID 145149646

CID 145149646 (PubChem CID 145149646) has the molecular formula C67H106N7O18Si-2 and a molecular weight of 1325.70 g/mol.

Molecular Properties

• Compound Name: CID 145149646
• PubChem CID: 145149646
• Molecular Formula: C67H106N7O18Si-2
• Molecular Weight: 1325.70 g/mol
• Exact Mass: 1324.74
• IUPAC Name: —
• SMILES: C=C(c1ccccc1)[C@H](C(=O)N(C)CC(=O)N[C@H](C(=O)N[C@H](C)C(=O)[O-])C(C)CC)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C(N)(CCO[Si-](CCC)(CCC)OCCOCCOCCOCCN1C(=O)C=CC1=O)C[C@H](OC=O)[C@H](C)C/C(C)=C/C
• InChI: InChI=1S/C67H107N7O18Si/c1-16-37-93(38-17-2,91-36-35-88-34-33-87-32-31-86-30-28-74-57(77)25-26-58(74)78)90-29-27-67(68,42-55(89-44-75)48(9)40-46(7)18-3)41-49(10)66(85)92-54(39-45(5)6)61(79)69-51(12)63(81)73(15)60(50(11)53-23-21-20-22-24-53)64(82)72(14)43-56(76)71-59(47(8)19-4)62(80)70-52(13)65(83)84/h18,20-26,41,44-45,47-48,51-52,54-55,59-60H,11,16-17,19,27-40,42-43,68H2,1-10,12-15H3,(H,69,79)(H,70,80)(H,71,76)(H,83,84)/q-1/p-1/b46-18+,49-41+/t47?,48-,51+,52-,54-,55+,59+,60-,67?/m1/s1
• InChIKey: RQJHLCRUYJLFCB-OLQGMUSJSA-M
• XLogP: 4.46
• TPSA: 330.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 48
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1325.70
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 145149646?

The IUPAC name of CID 145149646 (CID 145149646) is not available.

What is the SMILES notation for CID 145149646?

The canonical SMILES for CID 145149646 is C=C(c1ccccc1)[C@H](C(=O)N(C)CC(=O)N[C@H](C(=O)N[C@H](C)C(=O)[O-])C(C)CC)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C(N)(CCO[Si-](CCC)(CCC)OCCOCCOCCOCCN1C(=O)C=CC1=O)C[C@H](OC=O)[C@H](C)C/C(C)=C/C.

What is the InChIKey of CID 145149646?

The InChIKey is RQJHLCRUYJLFCB-OLQGMUSJSA-M. The full InChI is InChI=1S/C67H107N7O18Si/c1-16-37-93(38-17-2,91-36-35-88-34-33-87-32-31-86-30-28-74-57(77)25-26-58(74)78)90-29-27-67(68,42-55(89-44-75)48(9)40-46(7)18-3)41-49(10)66(85)92-54(39-45(5)6)61(79)69-51(12)63(81)73(15)60(50(11)53-23-21-20-22-24-53)64(82)72(14)43-56(76)71-59(47(8)19-4)62(80)70-52(13)65(83)84/h18,20-26,41,44-45,47-48,51-52,54-55,59-60H,11,16-17,19,27-40,42-43,68H2,1-10,12-15H3,(H,69,79)(H,70,80)(H,71,76)(H,83,84)/q-1/p-1/b46-18+,49-41+/t47?,48-,51+,52-,54-,55+,59+,60-,67?/m1/s1.

What are the key properties of CID 145149646?

CID 145149646 has a molecular weight of 1325.70 g/mol, XLogP of 4.46, 48 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 145149646 is sourced from PubChem (CID 145149646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).