N'-octyl-16-(octylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboximidamide

C31H47N5 — CID 135507308

IUPACN'-octyl-16-(octylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboximidamide
SMILESCCCCCCCC/N=C(\N)c1c2c(c(NCCCCCCCC)n3c1nc1ccccc13)CCC2
InChIInChI=1S/C31H47N5/c1-3-5-7-9-11-15-22-33-29(32)28-24-18-17-19-25(24)30(34-23-16-12-10-8-6-4-2)36-27-21-14-13-20-26(27)35-31(28)36/h13-14,20-21,34H,3-12,15-19,22-23H2,1-2H3,(H2,32,33)
InChIKeyGMVKEMAIBHBZNR-UHFFFAOYSA-N
MW489.75 g/mol
LogP7.81
Rot. Bonds16

About N'-octyl-16-(octylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboximidamide

N'-octyl-16-(octylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboximidamide (PubChem CID 135507308) has the molecular formula C31H47N5 and a molecular weight of 489.75 g/mol. Its IUPAC name is N'-octyl-16-(octylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboximidamide.

Molecular Properties

Compound NameN'-octyl-16-(octylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboximidamide
PubChem CID135507308
Molecular FormulaC31H47N5
Molecular Weight489.75 g/mol
Exact Mass489.38
IUPAC NameN'-octyl-16-(octylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboximidamide
SMILESCCCCCCCC/N=C(\N)c1c2c(c(NCCCCCCCC)n3c1nc1ccccc13)CCC2
InChIInChI=1S/C31H47N5/c1-3-5-7-9-11-15-22-33-29(32)28-24-18-17-19-25(24)30(34-23-16-12-10-8-6-4-2)36-27-21-14-13-20-26(27)35-31(28)36/h13-14,20-21,34H,3-12,15-19,22-23H2,1-2H3,(H2,32,33)
InChIKeyGMVKEMAIBHBZNR-UHFFFAOYSA-N
XLogP7.81
TPSA67.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.75
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-octyl-16-(octylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboximidamide?
The IUPAC name of N'-octyl-16-(octylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboximidamide (CID 135507308) is N'-octyl-16-(octylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboximidamide.
What is the SMILES notation for N'-octyl-16-(octylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboximidamide?
The canonical SMILES for N'-octyl-16-(octylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboximidamide is CCCCCCCC/N=C(\N)c1c2c(c(NCCCCCCCC)n3c1nc1ccccc13)CCC2.
What is the InChIKey of N'-octyl-16-(octylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboximidamide?
The InChIKey is GMVKEMAIBHBZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N5/c1-3-5-7-9-11-15-22-33-29(32)28-24-18-17-19-25(24)30(34-23-16-12-10-8-6-4-2)36-27-21-14-13-20-26(27)35-31(28)36/h13-14,20-21,34H,3-12,15-19,22-23H2,1-2H3,(H2,32,33).
What are the key properties of N'-octyl-16-(octylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboximidamide?
N'-octyl-16-(octylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboximidamide has a molecular weight of 489.75 g/mol, XLogP of 7.81, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-octyl-16-(octylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboximidamide is sourced from PubChem (CID 135507308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).