12,12-dioctyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene

C35H47N — CID 91469980

IUPAC12,12-dioctyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene
SMILESCCCCCCCCC1(CCCCCCCC)C2=Cc3ccccc3C2N=C2Cc3ccccc3C21
InChIInChI=1S/C35H47N/c1-3-5-7-9-11-17-23-35(24-18-12-10-8-6-4-2)31-25-27-19-14-16-22-30(27)34(31)36-32-26-28-20-13-15-21-29(28)33(32)35/h13-16,19-22,25,33-34H,3-12,17-18,23-24,26H2,1-2H3
InChIKeySDBSIPOHSGTEHQ-UHFFFAOYSA-N
MW481.77 g/mol
LogP10.41
Rot. Bonds14

About 12,12-dioctyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene

12,12-dioctyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene (PubChem CID 91469980) has the molecular formula C35H47N and a molecular weight of 481.77 g/mol. Its IUPAC name is 12,12-dioctyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene.

Molecular Properties

Compound Name12,12-dioctyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene
PubChem CID91469980
Molecular FormulaC35H47N
Molecular Weight481.77 g/mol
Exact Mass481.37
IUPAC Name12,12-dioctyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene
SMILESCCCCCCCCC1(CCCCCCCC)C2=Cc3ccccc3C2N=C2Cc3ccccc3C21
InChIInChI=1S/C35H47N/c1-3-5-7-9-11-17-23-35(24-18-12-10-8-6-4-2)31-25-27-19-14-16-22-30(27)34(31)36-32-26-28-20-13-15-21-29(28)33(32)35/h13-16,19-22,25,33-34H,3-12,17-18,23-24,26H2,1-2H3
InChIKeySDBSIPOHSGTEHQ-UHFFFAOYSA-N
XLogP10.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.77
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12,12-dioctyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene?
The IUPAC name of 12,12-dioctyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene (CID 91469980) is 12,12-dioctyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene.
What is the SMILES notation for 12,12-dioctyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene?
The canonical SMILES for 12,12-dioctyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene is CCCCCCCCC1(CCCCCCCC)C2=Cc3ccccc3C2N=C2Cc3ccccc3C21.
What is the InChIKey of 12,12-dioctyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene?
The InChIKey is SDBSIPOHSGTEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N/c1-3-5-7-9-11-17-23-35(24-18-12-10-8-6-4-2)31-25-27-19-14-16-22-30(27)34(31)36-32-26-28-20-13-15-21-29(28)33(32)35/h13-16,19-22,25,33-34H,3-12,17-18,23-24,26H2,1-2H3.
What are the key properties of 12,12-dioctyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene?
12,12-dioctyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene has a molecular weight of 481.77 g/mol, XLogP of 10.41, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dioctyl-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,14,16,18-octaene is sourced from PubChem (CID 91469980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).