(2Z)-2-amino-2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]acetonitrile

C24H43N3 — CID 71188534

IUPAC(2Z)-2-amino-2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]acetonitrile
SMILESCCCCC(CC)CN(CC(CC)CCCC)C1=C/C(=C(\N)C#N)CCC1
InChIInChI=1S/C24H43N3/c1-5-9-12-20(7-3)18-27(19-21(8-4)13-10-6-2)23-15-11-14-22(16-23)24(26)17-25/h16,20-21H,5-15,18-19,26H2,1-4H3/b24-22-
InChIKeyJQYPVGHIRHJKLN-GYHWCHFESA-N
MW373.63 g/mol
LogP6.53
Rot. Bonds13

About (2Z)-2-amino-2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]acetonitrile

(2Z)-2-amino-2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]acetonitrile (PubChem CID 71188534) has the molecular formula C24H43N3 and a molecular weight of 373.63 g/mol. Its IUPAC name is (2Z)-2-amino-2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-amino-2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]acetonitrile
PubChem CID71188534
Molecular FormulaC24H43N3
Molecular Weight373.63 g/mol
Exact Mass373.35
IUPAC Name(2Z)-2-amino-2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]acetonitrile
SMILESCCCCC(CC)CN(CC(CC)CCCC)C1=C/C(=C(\N)C#N)CCC1
InChIInChI=1S/C24H43N3/c1-5-9-12-20(7-3)18-27(19-21(8-4)13-10-6-2)23-15-11-14-22(16-23)24(26)17-25/h16,20-21H,5-15,18-19,26H2,1-4H3/b24-22-
InChIKeyJQYPVGHIRHJKLN-GYHWCHFESA-N
XLogP6.53
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.63
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-amino-2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-amino-2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]acetonitrile (CID 71188534) is (2Z)-2-amino-2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-amino-2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-amino-2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]acetonitrile is CCCCC(CC)CN(CC(CC)CCCC)C1=C/C(=C(\N)C#N)CCC1.
What is the InChIKey of (2Z)-2-amino-2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]acetonitrile?
The InChIKey is JQYPVGHIRHJKLN-GYHWCHFESA-N. The full InChI is InChI=1S/C24H43N3/c1-5-9-12-20(7-3)18-27(19-21(8-4)13-10-6-2)23-15-11-14-22(16-23)24(26)17-25/h16,20-21H,5-15,18-19,26H2,1-4H3/b24-22-.
What are the key properties of (2Z)-2-amino-2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]acetonitrile?
(2Z)-2-amino-2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]acetonitrile has a molecular weight of 373.63 g/mol, XLogP of 6.53, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-amino-2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]acetonitrile is sourced from PubChem (CID 71188534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).