CID 163648474

C58H108Mn2N10Y2-2 — CID 163648474

IUPAC—
SMILESC=[N+]1C2=CC=C[C-]1C[NH+]([CH2-])[C@@H]1CCCC[C@H]1[NH+]([CH2-])CC[NH+]([CH2-])[C@@H]1CCCC[C@H]1[NH+]([CH2-])C2.C=[N+]1C2=CC=C[C-]1C[NH+]([CH2-])[C@H]1CCCC[C@@H]1[NH+]([CH2-])CC[NH+]([CH2-])[C@H]1CCCC[C@@H]1[NH+]([CH2-])C2.CC.CC.[CH3-].[CH3-].[Mn].[Mn].[Y].[Y]
InChIInChI=1S/2C26H45N5.2C2H6.2CH3.2Mn.2Y/c2*1-27-17-18-28(2)24-14-7-9-16-26(24)30(4)20-22-12-10-11-21(31(22)5)19-29(3)25-15-8-6-13-23(25)27;2*1-2;;;;;;/h2*10-12,23-30H,1-9,13-20H2;2*1-2H3;2*1H3;;;;/q;;;;2*-1;;;;/t2*23-,24-,25-,26-;;;;;;;;/m10......../s1
InChIKeyWUEZGDSAZCUGHZ-BLKWPSGQSA-N
MW1233.26 g/mol
LogP-1.00
Rot. Bonds

About CID 163648474

CID 163648474 (PubChem CID 163648474) has the molecular formula C58H108Mn2N10Y2-2 and a molecular weight of 1233.26 g/mol.

Molecular Properties

Compound NameCID 163648474
PubChem CID163648474
Molecular FormulaC58H108Mn2N10Y2-2
Molecular Weight1233.26 g/mol
Exact Mass1232.56
IUPAC Name—
SMILESC=[N+]1C2=CC=C[C-]1C[NH+]([CH2-])[C@@H]1CCCC[C@H]1[NH+]([CH2-])CC[NH+]([CH2-])[C@@H]1CCCC[C@H]1[NH+]([CH2-])C2.C=[N+]1C2=CC=C[C-]1C[NH+]([CH2-])[C@H]1CCCC[C@@H]1[NH+]([CH2-])CC[NH+]([CH2-])[C@H]1CCCC[C@@H]1[NH+]([CH2-])C2.CC.CC.[CH3-].[CH3-].[Mn].[Mn].[Y].[Y]
InChIInChI=1S/2C26H45N5.2C2H6.2CH3.2Mn.2Y/c2*1-27-17-18-28(2)24-14-7-9-16-26(24)30(4)20-22-12-10-11-21(31(22)5)19-29(3)25-15-8-6-13-23(25)27;2*1-2;;;;;;/h2*10-12,23-30H,1-9,13-20H2;2*1-2H3;2*1H3;;;;/q;;;;2*-1;;;;/t2*23-,24-,25-,26-;;;;;;;;/m10......../s1
InChIKeyWUEZGDSAZCUGHZ-BLKWPSGQSA-N
XLogP-1.00
TPSA41.54 Ų
H-Bond Donors8
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.26
LogP ≤ 5-1.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163648474?
The IUPAC name of CID 163648474 (CID 163648474) is not available.
What is the SMILES notation for CID 163648474?
The canonical SMILES for CID 163648474 is C=[N+]1C2=CC=C[C-]1C[NH+]([CH2-])[C@@H]1CCCC[C@H]1[NH+]([CH2-])CC[NH+]([CH2-])[C@@H]1CCCC[C@H]1[NH+]([CH2-])C2.C=[N+]1C2=CC=C[C-]1C[NH+]([CH2-])[C@H]1CCCC[C@@H]1[NH+]([CH2-])CC[NH+]([CH2-])[C@H]1CCCC[C@@H]1[NH+]([CH2-])C2.CC.CC.[CH3-].[CH3-].[Mn].[Mn].[Y].[Y].
What is the InChIKey of CID 163648474?
The InChIKey is WUEZGDSAZCUGHZ-BLKWPSGQSA-N. The full InChI is InChI=1S/2C26H45N5.2C2H6.2CH3.2Mn.2Y/c2*1-27-17-18-28(2)24-14-7-9-16-26(24)30(4)20-22-12-10-11-21(31(22)5)19-29(3)25-15-8-6-13-23(25)27;2*1-2;;;;;;/h2*10-12,23-30H,1-9,13-20H2;2*1-2H3;2*1H3;;;;/q;;;;2*-1;;;;/t2*23-,24-,25-,26-;;;;;;;;/m10......../s1.
What are the key properties of CID 163648474?
CID 163648474 has a molecular weight of 1233.26 g/mol, XLogP of -1.00, 0 rotatable bonds, 8 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163648474 is sourced from PubChem (CID 163648474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).