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

C28H52N2 — CID 90670992

IUPACN,N'-dimethyl-N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine
SMILESCN(CCCCCCN(C)[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C)[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C28H52N2/c1-25(2)21-13-15-27(25,5)23(19-21)29(7)17-11-9-10-12-18-30(8)24-20-22-14-16-28(24,6)26(22,3)4/h21-24H,9-20H2,1-8H3/t21-,22-,23-,24-,27+,28+/m1/s1
InChIKeySIADIGGRMFNBQP-WUIGYTNCSA-N
MW416.74 g/mol
LogP6.84
Rot. Bonds9

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

N,N'-dimethyl-N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine (PubChem CID 90670992) has the molecular formula C28H52N2 and a molecular weight of 416.74 g/mol. Its IUPAC name is N,N'-dimethyl-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'-dimethyl-N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine
PubChem CID90670992
Molecular FormulaC28H52N2
Molecular Weight416.74 g/mol
Exact Mass416.41
IUPAC NameN,N'-dimethyl-N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine
SMILESCN(CCCCCCN(C)[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C)[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C28H52N2/c1-25(2)21-13-15-27(25,5)23(19-21)29(7)17-11-9-10-12-18-30(8)24-20-22-14-16-28(24,6)26(22,3)4/h21-24H,9-20H2,1-8H3/t21-,22-,23-,24-,27+,28+/m1/s1
InChIKeySIADIGGRMFNBQP-WUIGYTNCSA-N
XLogP6.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.74
LogP ≤ 56.84
H-Bond Donors ≤ 50
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'-dimethyl-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'-dimethyl-N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine (CID 90670992) is N,N'-dimethyl-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'-dimethyl-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'-dimethyl-N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine is CN(CCCCCCN(C)[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C)[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of N,N'-dimethyl-N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine?
The InChIKey is SIADIGGRMFNBQP-WUIGYTNCSA-N. The full InChI is InChI=1S/C28H52N2/c1-25(2)21-13-15-27(25,5)23(19-21)29(7)17-11-9-10-12-18-30(8)24-20-22-14-16-28(24,6)26(22,3)4/h21-24H,9-20H2,1-8H3/t21-,22-,23-,24-,27+,28+/m1/s1.
What are the key properties of N,N'-dimethyl-N,N'-bis[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]hexane-1,6-diamine?
N,N'-dimethyl-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 416.74 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-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 90670992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).