[3-[bis(2-ethylhexyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]methanediamine

C25H49N3 — CID 71188546

IUPAC[3-[bis(2-ethylhexyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]methanediamine
SMILESCCCCC(CC)CN(CC(CC)CCCC)C1=CC(=C(N)N)CC(C)(C)C1
InChIInChI=1S/C25H49N3/c1-7-11-13-20(9-3)18-28(19-21(10-4)14-12-8-2)23-15-22(24(26)27)16-25(5,6)17-23/h15,20-21H,7-14,16-19,26-27H2,1-6H3
InChIKeyGZUZCPFMKILWMG-UHFFFAOYSA-N
MW391.69 g/mol
LogP6.55
Rot. Bonds13

About [3-[bis(2-ethylhexyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]methanediamine

[3-[bis(2-ethylhexyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]methanediamine (PubChem CID 71188546) has the molecular formula C25H49N3 and a molecular weight of 391.69 g/mol. Its IUPAC name is [3-[bis(2-ethylhexyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]methanediamine.

Molecular Properties

Compound Name[3-[bis(2-ethylhexyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]methanediamine
PubChem CID71188546
Molecular FormulaC25H49N3
Molecular Weight391.69 g/mol
Exact Mass391.39
IUPAC Name[3-[bis(2-ethylhexyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]methanediamine
SMILESCCCCC(CC)CN(CC(CC)CCCC)C1=CC(=C(N)N)CC(C)(C)C1
InChIInChI=1S/C25H49N3/c1-7-11-13-20(9-3)18-28(19-21(10-4)14-12-8-2)23-15-22(24(26)27)16-25(5,6)17-23/h15,20-21H,7-14,16-19,26-27H2,1-6H3
InChIKeyGZUZCPFMKILWMG-UHFFFAOYSA-N
XLogP6.55
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.69
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[bis(2-ethylhexyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]methanediamine?
The IUPAC name of [3-[bis(2-ethylhexyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]methanediamine (CID 71188546) is [3-[bis(2-ethylhexyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]methanediamine.
What is the SMILES notation for [3-[bis(2-ethylhexyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]methanediamine?
The canonical SMILES for [3-[bis(2-ethylhexyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]methanediamine is CCCCC(CC)CN(CC(CC)CCCC)C1=CC(=C(N)N)CC(C)(C)C1.
What is the InChIKey of [3-[bis(2-ethylhexyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]methanediamine?
The InChIKey is GZUZCPFMKILWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N3/c1-7-11-13-20(9-3)18-28(19-21(10-4)14-12-8-2)23-15-22(24(26)27)16-25(5,6)17-23/h15,20-21H,7-14,16-19,26-27H2,1-6H3.
What are the key properties of [3-[bis(2-ethylhexyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]methanediamine?
[3-[bis(2-ethylhexyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]methanediamine has a molecular weight of 391.69 g/mol, XLogP of 6.55, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis(2-ethylhexyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]methanediamine is sourced from PubChem (CID 71188546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).