N'-tert-butyl-N-methyl-N'-(5,5,7-trimethyl-6-methylideneoct-1-en-2-yl)decane-1,10-diamine

C27H54N2 — CID 166857825

IUPACN'-tert-butyl-N-methyl-N'-(5,5,7-trimethyl-6-methylideneoct-1-en-2-yl)decane-1,10-diamine
SMILESC=C(CCC(C)(C)C(=C)C(C)C)N(CCCCCCCCCCNC)C(C)(C)C
InChIInChI=1S/C27H54N2/c1-23(2)25(4)27(8,9)20-19-24(3)29(26(5,6)7)22-18-16-14-12-11-13-15-17-21-28-10/h23,28H,3-4,11-22H2,1-2,5-10H3
InChIKeyOHBDXNAFQGLMOZ-UHFFFAOYSA-N
MW406.74 g/mol
LogP7.96
Rot. Bonds17

About N'-tert-butyl-N-methyl-N'-(5,5,7-trimethyl-6-methylideneoct-1-en-2-yl)decane-1,10-diamine

N'-tert-butyl-N-methyl-N'-(5,5,7-trimethyl-6-methylideneoct-1-en-2-yl)decane-1,10-diamine (PubChem CID 166857825) has the molecular formula C27H54N2 and a molecular weight of 406.74 g/mol. Its IUPAC name is N'-tert-butyl-N-methyl-N'-(5,5,7-trimethyl-6-methylideneoct-1-en-2-yl)decane-1,10-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-methyl-N'-(5,5,7-trimethyl-6-methylideneoct-1-en-2-yl)decane-1,10-diamine
PubChem CID166857825
Molecular FormulaC27H54N2
Molecular Weight406.74 g/mol
Exact Mass406.43
IUPAC NameN'-tert-butyl-N-methyl-N'-(5,5,7-trimethyl-6-methylideneoct-1-en-2-yl)decane-1,10-diamine
SMILESC=C(CCC(C)(C)C(=C)C(C)C)N(CCCCCCCCCCNC)C(C)(C)C
InChIInChI=1S/C27H54N2/c1-23(2)25(4)27(8,9)20-19-24(3)29(26(5,6)7)22-18-16-14-12-11-13-15-17-21-28-10/h23,28H,3-4,11-22H2,1-2,5-10H3
InChIKeyOHBDXNAFQGLMOZ-UHFFFAOYSA-N
XLogP7.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-methyl-N'-(5,5,7-trimethyl-6-methylideneoct-1-en-2-yl)decane-1,10-diamine?
The IUPAC name of N'-tert-butyl-N-methyl-N'-(5,5,7-trimethyl-6-methylideneoct-1-en-2-yl)decane-1,10-diamine (CID 166857825) is N'-tert-butyl-N-methyl-N'-(5,5,7-trimethyl-6-methylideneoct-1-en-2-yl)decane-1,10-diamine.
What is the SMILES notation for N'-tert-butyl-N-methyl-N'-(5,5,7-trimethyl-6-methylideneoct-1-en-2-yl)decane-1,10-diamine?
The canonical SMILES for N'-tert-butyl-N-methyl-N'-(5,5,7-trimethyl-6-methylideneoct-1-en-2-yl)decane-1,10-diamine is C=C(CCC(C)(C)C(=C)C(C)C)N(CCCCCCCCCCNC)C(C)(C)C.
What is the InChIKey of N'-tert-butyl-N-methyl-N'-(5,5,7-trimethyl-6-methylideneoct-1-en-2-yl)decane-1,10-diamine?
The InChIKey is OHBDXNAFQGLMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N2/c1-23(2)25(4)27(8,9)20-19-24(3)29(26(5,6)7)22-18-16-14-12-11-13-15-17-21-28-10/h23,28H,3-4,11-22H2,1-2,5-10H3.
What are the key properties of N'-tert-butyl-N-methyl-N'-(5,5,7-trimethyl-6-methylideneoct-1-en-2-yl)decane-1,10-diamine?
N'-tert-butyl-N-methyl-N'-(5,5,7-trimethyl-6-methylideneoct-1-en-2-yl)decane-1,10-diamine has a molecular weight of 406.74 g/mol, XLogP of 7.96, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-methyl-N'-(5,5,7-trimethyl-6-methylideneoct-1-en-2-yl)decane-1,10-diamine is sourced from PubChem (CID 166857825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).