CID 164793588

C49H69GaN9O16 — CID 164793588

About CID 164793588

CID 164793588 (PubChem CID 164793588) has the molecular formula C49H69GaN9O16 and a molecular weight of 1108.07 g/mol.

Molecular Properties

• Compound Name: CID 164793588
• PubChem CID: 164793588
• Molecular Formula: C49H69GaN9O16
• Molecular Weight: 1108.07 g/mol
• Exact Mass: 1107.41
• IUPAC Name: —
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CCC(CNC(=O)CN2CCN3CCN(CC(=O)O)CCN(CC2)CC(=O)O[68Ga]OC(=O)C3)CC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C49H71N9O16.Ga/c59-40(28-55-17-19-56(29-42(62)63)21-23-58(31-44(66)67)24-22-57(20-18-55)30-43(64)65)51-27-32-8-12-35(13-9-32)45(68)52-39(26-33-10-11-34-5-1-2-6-36(34)25-33)46(69)50-16-4-3-7-37(47(70)71)53-49(74)54-38(48(72)73)14-15-41(60)61;/h1-2,5-6,10-11,25,32,35,37-39H,3-4,7-9,12-24,26-31H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74);/q;+2/p-2/t32?,35?,37-,38-,39-;/m0./s1/i;1-2
• InChIKey: OIKGKGUBRSZADD-DCZFPAOOSA-L
• XLogP: -0.91
• TPSA: 343.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.07
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 164793588?

The IUPAC name of CID 164793588 (CID 164793588) is not available.

What is the SMILES notation for CID 164793588?

The canonical SMILES for CID 164793588 is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CCC(CNC(=O)CN2CCN3CCN(CC(=O)O)CCN(CC2)CC(=O)O[68Ga]OC(=O)C3)CC1)C(=O)O)C(=O)O.

What is the InChIKey of CID 164793588?

The InChIKey is OIKGKGUBRSZADD-DCZFPAOOSA-L. The full InChI is InChI=1S/C49H71N9O16.Ga/c59-40(28-55-17-19-56(29-42(62)63)21-23-58(31-44(66)67)24-22-57(20-18-55)30-43(64)65)51-27-32-8-12-35(13-9-32)45(68)52-39(26-33-10-11-34-5-1-2-6-36(34)25-33)46(69)50-16-4-3-7-37(47(70)71)53-49(74)54-38(48(72)73)14-15-41(60)61;/h1-2,5-6,10-11,25,32,35,37-39H,3-4,7-9,12-24,26-31H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74);/q;+2/p-2/t32?,35?,37-,38-,39-;/m0./s1/i;1-2.

What are the key properties of CID 164793588?

CID 164793588 has a molecular weight of 1108.07 g/mol, XLogP of -0.91, 23 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164793588 is sourced from PubChem (CID 164793588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).