CID 146161026

C64H99N18O19 — CID 146161026

About CID 146161026

CID 146161026 (PubChem CID 146161026) has the molecular formula C64H99N18O19 and a molecular weight of 1424.60 g/mol.

Molecular Properties

• Compound Name: CID 146161026
• PubChem CID: 146161026
• Molecular Formula: C64H99N18O19
• Molecular Weight: 1424.60 g/mol
• Exact Mass: 1423.73
• IUPAC Name: —
• SMILES: CCC[CH]C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)O)C(C)C)C(C)C
• InChI: InChI=1S/C64H99N18O19/c1-10-11-16-48(86)71-34(8)52(89)74-41(24-36-17-19-38(84)20-18-36)57(94)80-50(32(4)5)61(98)77-42(25-37-28-68-30-70-37)56(93)76-43(27-49(87)88)54(91)72-35(9)62(99)82-22-13-15-46(82)59(96)81-51(33(6)7)60(97)73-39(14-12-21-69-64(66)67)53(90)79-45(29-83)58(95)75-40(23-31(2)3)55(92)78-44(63(100)101)26-47(65)85/h16-20,28,30-35,39-46,50-51,83-84H,10-15,21-27,29H2,1-9H3,(H2,65,85)(H,68,70)(H,71,86)(H,72,91)(H,73,97)(H,74,89)(H,75,95)(H,76,93)(H,77,98)(H,78,92)(H,79,90)(H,80,94)(H,81,96)(H,87,88)(H,100,101)(H4,66,67,69)
• InChIKey: CQSZCTQNACATQU-UHFFFAOYSA-N
• XLogP: -4.89
• TPSA: 591.64 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 43
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.60
LogP ≤ 5	-4.89
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 146161026?

The IUPAC name of CID 146161026 (CID 146161026) is not available.

What is the SMILES notation for CID 146161026?

The canonical SMILES for CID 146161026 is CCC[CH]C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)O)C(C)C)C(C)C.

What is the InChIKey of CID 146161026?

The InChIKey is CQSZCTQNACATQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H99N18O19/c1-10-11-16-48(86)71-34(8)52(89)74-41(24-36-17-19-38(84)20-18-36)57(94)80-50(32(4)5)61(98)77-42(25-37-28-68-30-70-37)56(93)76-43(27-49(87)88)54(91)72-35(9)62(99)82-22-13-15-46(82)59(96)81-51(33(6)7)60(97)73-39(14-12-21-69-64(66)67)53(90)79-45(29-83)58(95)75-40(23-31(2)3)55(92)78-44(63(100)101)26-47(65)85/h16-20,28,30-35,39-46,50-51,83-84H,10-15,21-27,29H2,1-9H3,(H2,65,85)(H,68,70)(H,71,86)(H,72,91)(H,73,97)(H,74,89)(H,75,95)(H,76,93)(H,77,98)(H,78,92)(H,79,90)(H,80,94)(H,81,96)(H,87,88)(H,100,101)(H4,66,67,69).

What are the key properties of CID 146161026?

CID 146161026 has a molecular weight of 1424.60 g/mol, XLogP of -4.89, 43 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 146161026 is sourced from PubChem (CID 146161026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).