CID 163121058

C33H56N2 — CID 163121058

IUPAC—
SMILESC1=CC2[CH-][N+](=C1)CCCCCCCCCCC1=CN(CC=C1)CCCCCCCCCCCCC2
InChIInChI=1S/C33H56N2/c1-2-4-8-12-16-22-32-24-20-29-35(30-32)27-19-15-11-7-5-9-13-17-23-33-25-21-28-34(31-33)26-18-14-10-6-3-1/h20-21,24-25,29-32H,1-19,22-23,26-28H2
InChIKeyJQQIUBMZKUPWQH-UHFFFAOYSA-N
MW480.83 g/mol
LogP9.38
Rot. Bonds

About CID 163121058

CID 163121058 (PubChem CID 163121058) has the molecular formula C33H56N2 and a molecular weight of 480.83 g/mol.

Molecular Properties

Compound NameCID 163121058
PubChem CID163121058
Molecular FormulaC33H56N2
Molecular Weight480.83 g/mol
Exact Mass480.44
IUPAC Name—
SMILESC1=CC2[CH-][N+](=C1)CCCCCCCCCCC1=CN(CC=C1)CCCCCCCCCCCCC2
InChIInChI=1S/C33H56N2/c1-2-4-8-12-16-22-32-24-20-29-35(30-32)27-19-15-11-7-5-9-13-17-23-33-25-21-28-34(31-33)26-18-14-10-6-3-1/h20-21,24-25,29-32H,1-19,22-23,26-28H2
InChIKeyJQQIUBMZKUPWQH-UHFFFAOYSA-N
XLogP9.38
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.83
LogP ≤ 59.38
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 163121058?
The IUPAC name of CID 163121058 (CID 163121058) is not available.
What is the SMILES notation for CID 163121058?
The canonical SMILES for CID 163121058 is C1=CC2[CH-][N+](=C1)CCCCCCCCCCC1=CN(CC=C1)CCCCCCCCCCCCC2.
What is the InChIKey of CID 163121058?
The InChIKey is JQQIUBMZKUPWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N2/c1-2-4-8-12-16-22-32-24-20-29-35(30-32)27-19-15-11-7-5-9-13-17-23-33-25-21-28-34(31-33)26-18-14-10-6-3-1/h20-21,24-25,29-32H,1-19,22-23,26-28H2.
What are the key properties of CID 163121058?
CID 163121058 has a molecular weight of 480.83 g/mol, XLogP of 9.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163121058 is sourced from PubChem (CID 163121058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).