CID 163137334

C36H62N2 — CID 163137334

IUPAC—
SMILESC1=CC2[CH-][N+](=C1)CCCCCCCCCCCCCC1=CN(CC=C1)CCCCCCCCCCCCC2
InChIInChI=1S/C36H62N2/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/h23-24,27-28,31,33-34,36H,1-22,25-26,29-30,32H2
InChIKeyCNGWWHYKMOTQFE-UHFFFAOYSA-N
MW522.91 g/mol
LogP10.55
Rot. Bonds

About CID 163137334

CID 163137334 (PubChem CID 163137334) has the molecular formula C36H62N2 and a molecular weight of 522.91 g/mol.

Molecular Properties

Compound NameCID 163137334
PubChem CID163137334
Molecular FormulaC36H62N2
Molecular Weight522.91 g/mol
Exact Mass522.49
IUPAC Name—
SMILESC1=CC2[CH-][N+](=C1)CCCCCCCCCCCCCC1=CN(CC=C1)CCCCCCCCCCCCC2
InChIInChI=1S/C36H62N2/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/h23-24,27-28,31,33-34,36H,1-22,25-26,29-30,32H2
InChIKeyCNGWWHYKMOTQFE-UHFFFAOYSA-N
XLogP10.55
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.91
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 163137334?
The IUPAC name of CID 163137334 (CID 163137334) is not available.
What is the SMILES notation for CID 163137334?
The canonical SMILES for CID 163137334 is C1=CC2[CH-][N+](=C1)CCCCCCCCCCCCCC1=CN(CC=C1)CCCCCCCCCCCCC2.
What is the InChIKey of CID 163137334?
The InChIKey is CNGWWHYKMOTQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N2/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/h23-24,27-28,31,33-34,36H,1-22,25-26,29-30,32H2.
What are the key properties of CID 163137334?
CID 163137334 has a molecular weight of 522.91 g/mol, XLogP of 10.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163137334 is sourced from PubChem (CID 163137334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).