N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-N'-(2,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)hexanediamide

C26H44N2O2 — CID 3092151

IUPACN-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-N'-(2,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)hexanediamide
SMILESCC1CC2CCC1(NC(=O)CCCCC(=O)NC1CC3CCC1(C)C3(C)C)C2(C)C
InChIInChI=1S/C26H44N2O2/c1-17-15-18-12-14-26(17,24(18,4)5)28-22(30)10-8-7-9-21(29)27-20-16-19-11-13-25(20,6)23(19,2)3/h17-20H,7-16H2,1-6H3,(H,27,29)(H,28,30)
InChIKeyISINGHVAECMBPX-UHFFFAOYSA-N
MW416.65 g/mol
LogP5.21
Rot. Bonds7

About N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-N'-(2,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)hexanediamide

N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-N'-(2,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)hexanediamide (PubChem CID 3092151) has the molecular formula C26H44N2O2 and a molecular weight of 416.65 g/mol. Its IUPAC name is N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-N'-(2,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)hexanediamide.

Molecular Properties

Compound NameN-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-N'-(2,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)hexanediamide
PubChem CID3092151
Molecular FormulaC26H44N2O2
Molecular Weight416.65 g/mol
Exact Mass416.34
IUPAC NameN-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-N'-(2,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)hexanediamide
SMILESCC1CC2CCC1(NC(=O)CCCCC(=O)NC1CC3CCC1(C)C3(C)C)C2(C)C
InChIInChI=1S/C26H44N2O2/c1-17-15-18-12-14-26(17,24(18,4)5)28-22(30)10-8-7-9-21(29)27-20-16-19-11-13-25(20,6)23(19,2)3/h17-20H,7-16H2,1-6H3,(H,27,29)(H,28,30)
InChIKeyISINGHVAECMBPX-UHFFFAOYSA-N
XLogP5.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-N'-(2,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)hexanediamide?
The IUPAC name of N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-N'-(2,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)hexanediamide (CID 3092151) is N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-N'-(2,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)hexanediamide.
What is the SMILES notation for N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-N'-(2,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)hexanediamide?
The canonical SMILES for N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-N'-(2,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)hexanediamide is CC1CC2CCC1(NC(=O)CCCCC(=O)NC1CC3CCC1(C)C3(C)C)C2(C)C.
What is the InChIKey of N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-N'-(2,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)hexanediamide?
The InChIKey is ISINGHVAECMBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O2/c1-17-15-18-12-14-26(17,24(18,4)5)28-22(30)10-8-7-9-21(29)27-20-16-19-11-13-25(20,6)23(19,2)3/h17-20H,7-16H2,1-6H3,(H,27,29)(H,28,30).
What are the key properties of N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-N'-(2,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)hexanediamide?
N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-N'-(2,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)hexanediamide has a molecular weight of 416.65 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-N'-(2,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)hexanediamide is sourced from PubChem (CID 3092151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).