N'-(2-adamantyl)-N-(3,7,11-trimethyldodecyl)ethane-1,2-diamine

C27H52N2 — CID 46203798

IUPACN'-(2-adamantyl)-N-(3,7,11-trimethyldodecyl)ethane-1,2-diamine
SMILESCC(C)CCCC(C)CCCC(C)CCNCCNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H52N2/c1-20(2)7-5-8-21(3)9-6-10-22(4)11-12-28-13-14-29-27-25-16-23-15-24(18-25)19-26(27)17-23/h20-29H,5-19H2,1-4H3
InChIKeyOMMRNNMMBCQXFB-UHFFFAOYSA-N
MW404.73 g/mol
LogP6.65
Rot. Bonds15

About N'-(2-adamantyl)-N-(3,7,11-trimethyldodecyl)ethane-1,2-diamine

N'-(2-adamantyl)-N-(3,7,11-trimethyldodecyl)ethane-1,2-diamine (PubChem CID 46203798) has the molecular formula C27H52N2 and a molecular weight of 404.73 g/mol. Its IUPAC name is N'-(2-adamantyl)-N-(3,7,11-trimethyldodecyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-adamantyl)-N-(3,7,11-trimethyldodecyl)ethane-1,2-diamine
PubChem CID46203798
Molecular FormulaC27H52N2
Molecular Weight404.73 g/mol
Exact Mass404.41
IUPAC NameN'-(2-adamantyl)-N-(3,7,11-trimethyldodecyl)ethane-1,2-diamine
SMILESCC(C)CCCC(C)CCCC(C)CCNCCNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H52N2/c1-20(2)7-5-8-21(3)9-6-10-22(4)11-12-28-13-14-29-27-25-16-23-15-24(18-25)19-26(27)17-23/h20-29H,5-19H2,1-4H3
InChIKeyOMMRNNMMBCQXFB-UHFFFAOYSA-N
XLogP6.65
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.73
LogP ≤ 56.65
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'-(2-adamantyl)-N-(3,7,11-trimethyldodecyl)ethane-1,2-diamine?
The IUPAC name of N'-(2-adamantyl)-N-(3,7,11-trimethyldodecyl)ethane-1,2-diamine (CID 46203798) is N'-(2-adamantyl)-N-(3,7,11-trimethyldodecyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(2-adamantyl)-N-(3,7,11-trimethyldodecyl)ethane-1,2-diamine?
The canonical SMILES for N'-(2-adamantyl)-N-(3,7,11-trimethyldodecyl)ethane-1,2-diamine is CC(C)CCCC(C)CCCC(C)CCNCCNC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N'-(2-adamantyl)-N-(3,7,11-trimethyldodecyl)ethane-1,2-diamine?
The InChIKey is OMMRNNMMBCQXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N2/c1-20(2)7-5-8-21(3)9-6-10-22(4)11-12-28-13-14-29-27-25-16-23-15-24(18-25)19-26(27)17-23/h20-29H,5-19H2,1-4H3.
What are the key properties of N'-(2-adamantyl)-N-(3,7,11-trimethyldodecyl)ethane-1,2-diamine?
N'-(2-adamantyl)-N-(3,7,11-trimethyldodecyl)ethane-1,2-diamine has a molecular weight of 404.73 g/mol, XLogP of 6.65, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-adamantyl)-N-(3,7,11-trimethyldodecyl)ethane-1,2-diamine is sourced from PubChem (CID 46203798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).