CID 163137333

C36H62N2 — CID 163137333

IUPAC—
SMILESC1=C[C-]2C=[N+]([CH-]1)CCCCCCCCCCCCCC1=C[NH+](CC=C1)CCCCCCCCCCCCC2
InChIInChI=1S/C36H61N2/c1-3-7-11-15-19-25-35-27-23-32-38(33-35)30-22-18-14-10-6-2-4-8-12-16-20-26-36-28-24-31-37(34-36)29-21-17-13-9-5-1/h23-24,27-28,31,33-34H,1-22,25-26,29-30,32H2/q-1/p+1
InChIKeyILRZVPXFDONLJX-UHFFFAOYSA-O
MW522.91 g/mol
LogP9.09
Rot. Bonds

About CID 163137333

CID 163137333 (PubChem CID 163137333) has the molecular formula C36H62N2 and a molecular weight of 522.91 g/mol.

Molecular Properties

Compound NameCID 163137333
PubChem CID163137333
Molecular FormulaC36H62N2
Molecular Weight522.91 g/mol
Exact Mass522.49
IUPAC Name—
SMILESC1=C[C-]2C=[N+]([CH-]1)CCCCCCCCCCCCCC1=C[NH+](CC=C1)CCCCCCCCCCCCC2
InChIInChI=1S/C36H61N2/c1-3-7-11-15-19-25-35-27-23-32-38(33-35)30-22-18-14-10-6-2-4-8-12-16-20-26-36-28-24-31-37(34-36)29-21-17-13-9-5-1/h23-24,27-28,31,33-34H,1-22,25-26,29-30,32H2/q-1/p+1
InChIKeyILRZVPXFDONLJX-UHFFFAOYSA-O
XLogP9.09
TPSA7.45 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.91
LogP ≤ 59.09
H-Bond Donors ≤ 51
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 163137333?
The IUPAC name of CID 163137333 (CID 163137333) is not available.
What is the SMILES notation for CID 163137333?
The canonical SMILES for CID 163137333 is C1=C[C-]2C=[N+]([CH-]1)CCCCCCCCCCCCCC1=C[NH+](CC=C1)CCCCCCCCCCCCC2.
What is the InChIKey of CID 163137333?
The InChIKey is ILRZVPXFDONLJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H61N2/c1-3-7-11-15-19-25-35-27-23-32-38(33-35)30-22-18-14-10-6-2-4-8-12-16-20-26-36-28-24-31-37(34-36)29-21-17-13-9-5-1/h23-24,27-28,31,33-34H,1-22,25-26,29-30,32H2/q-1/p+1.
What are the key properties of CID 163137333?
CID 163137333 has a molecular weight of 522.91 g/mol, XLogP of 9.09, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163137333 is sourced from PubChem (CID 163137333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).