N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine

C26H48N2 — CID 90670987

IUPACN,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](NCCCCCCN[C@@H]1C[C@H]3CC[C@]1(C)C3(C)C)C2
InChIInChI=1S/C26H48N2/c1-23(2)19-11-13-25(23,5)21(17-19)27-15-9-7-8-10-16-28-22-18-20-12-14-26(22,6)24(20,3)4/h19-22,27-28H,7-18H2,1-6H3/t19-,20-,21-,22-,25+,26+/m1/s1
InChIKeyOXQWWMPKQARHJR-RUNZLFIYSA-N
MW388.68 g/mol
LogP6.16
Rot. Bonds9

About N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine

N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine (PubChem CID 90670987) has the molecular formula C26H48N2 and a molecular weight of 388.68 g/mol. Its IUPAC name is N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine
PubChem CID90670987
Molecular FormulaC26H48N2
Molecular Weight388.68 g/mol
Exact Mass388.38
IUPAC NameN,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](NCCCCCCN[C@@H]1C[C@H]3CC[C@]1(C)C3(C)C)C2
InChIInChI=1S/C26H48N2/c1-23(2)19-11-13-25(23,5)21(17-19)27-15-9-7-8-10-16-28-22-18-20-12-14-26(22,6)24(20,3)4/h19-22,27-28H,7-18H2,1-6H3/t19-,20-,21-,22-,25+,26+/m1/s1
InChIKeyOXQWWMPKQARHJR-RUNZLFIYSA-N
XLogP6.16
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.68
LogP ≤ 56.16
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,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine?
The IUPAC name of N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine (CID 90670987) is N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine?
The canonical SMILES for N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NCCCCCCN[C@@H]1C[C@H]3CC[C@]1(C)C3(C)C)C2.
What is the InChIKey of N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine?
The InChIKey is OXQWWMPKQARHJR-RUNZLFIYSA-N. The full InChI is InChI=1S/C26H48N2/c1-23(2)19-11-13-25(23,5)21(17-19)27-15-9-7-8-10-16-28-22-18-20-12-14-26(22,6)24(20,3)4/h19-22,27-28H,7-18H2,1-6H3/t19-,20-,21-,22-,25+,26+/m1/s1.
What are the key properties of N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine?
N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine has a molecular weight of 388.68 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine is sourced from PubChem (CID 90670987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).