(2Z,4E)-1-cyclohexyl-N,4,5-trimethylhepta-2,4-dien-1-imine;(1Z,3Z)-penta-1,3-diene-1,4-diamine

C21H37N3 — CID 144928597

IUPAC(2Z,4E)-1-cyclohexyl-N,4,5-trimethylhepta-2,4-dien-1-imine;(1Z,3Z)-penta-1,3-diene-1,4-diamine
SMILESC/C(N)=C/C=C\N.CC/C(C)=C(C)/C=C\C(=N\C)C1CCCCC1
InChIInChI=1S/C16H27N.C5H10N2/c1-5-13(2)14(3)11-12-16(17-4)15-9-7-6-8-10-15;1-5(7)3-2-4-6/h11-12,15H,5-10H2,1-4H3;2-4H,6-7H2,1H3/b12-11-,14-13+,17-16-;4-2-,5-3-
InChIKeyQQIAYEBQXHMHSY-UQYISPHJSA-N
MW331.55 g/mol
LogP5.26
Rot. Bonds5

About (2Z,4E)-1-cyclohexyl-N,4,5-trimethylhepta-2,4-dien-1-imine;(1Z,3Z)-penta-1,3-diene-1,4-diamine

(2Z,4E)-1-cyclohexyl-N,4,5-trimethylhepta-2,4-dien-1-imine;(1Z,3Z)-penta-1,3-diene-1,4-diamine (PubChem CID 144928597) has the molecular formula C21H37N3 and a molecular weight of 331.55 g/mol. Its IUPAC name is (2Z,4E)-1-cyclohexyl-N,4,5-trimethylhepta-2,4-dien-1-imine;(1Z,3Z)-penta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(2Z,4E)-1-cyclohexyl-N,4,5-trimethylhepta-2,4-dien-1-imine;(1Z,3Z)-penta-1,3-diene-1,4-diamine
PubChem CID144928597
Molecular FormulaC21H37N3
Molecular Weight331.55 g/mol
Exact Mass331.30
IUPAC Name(2Z,4E)-1-cyclohexyl-N,4,5-trimethylhepta-2,4-dien-1-imine;(1Z,3Z)-penta-1,3-diene-1,4-diamine
SMILESC/C(N)=C/C=C\N.CC/C(C)=C(C)/C=C\C(=N\C)C1CCCCC1
InChIInChI=1S/C16H27N.C5H10N2/c1-5-13(2)14(3)11-12-16(17-4)15-9-7-6-8-10-15;1-5(7)3-2-4-6/h11-12,15H,5-10H2,1-4H3;2-4H,6-7H2,1H3/b12-11-,14-13+,17-16-;4-2-,5-3-
InChIKeyQQIAYEBQXHMHSY-UQYISPHJSA-N
XLogP5.26
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.55
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-1-cyclohexyl-N,4,5-trimethylhepta-2,4-dien-1-imine;(1Z,3Z)-penta-1,3-diene-1,4-diamine?
The IUPAC name of (2Z,4E)-1-cyclohexyl-N,4,5-trimethylhepta-2,4-dien-1-imine;(1Z,3Z)-penta-1,3-diene-1,4-diamine (CID 144928597) is (2Z,4E)-1-cyclohexyl-N,4,5-trimethylhepta-2,4-dien-1-imine;(1Z,3Z)-penta-1,3-diene-1,4-diamine.
What is the SMILES notation for (2Z,4E)-1-cyclohexyl-N,4,5-trimethylhepta-2,4-dien-1-imine;(1Z,3Z)-penta-1,3-diene-1,4-diamine?
The canonical SMILES for (2Z,4E)-1-cyclohexyl-N,4,5-trimethylhepta-2,4-dien-1-imine;(1Z,3Z)-penta-1,3-diene-1,4-diamine is C/C(N)=C/C=C\N.CC/C(C)=C(C)/C=C\C(=N\C)C1CCCCC1.
What is the InChIKey of (2Z,4E)-1-cyclohexyl-N,4,5-trimethylhepta-2,4-dien-1-imine;(1Z,3Z)-penta-1,3-diene-1,4-diamine?
The InChIKey is QQIAYEBQXHMHSY-UQYISPHJSA-N. The full InChI is InChI=1S/C16H27N.C5H10N2/c1-5-13(2)14(3)11-12-16(17-4)15-9-7-6-8-10-15;1-5(7)3-2-4-6/h11-12,15H,5-10H2,1-4H3;2-4H,6-7H2,1H3/b12-11-,14-13+,17-16-;4-2-,5-3-.
What are the key properties of (2Z,4E)-1-cyclohexyl-N,4,5-trimethylhepta-2,4-dien-1-imine;(1Z,3Z)-penta-1,3-diene-1,4-diamine?
(2Z,4E)-1-cyclohexyl-N,4,5-trimethylhepta-2,4-dien-1-imine;(1Z,3Z)-penta-1,3-diene-1,4-diamine has a molecular weight of 331.55 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-1-cyclohexyl-N,4,5-trimethylhepta-2,4-dien-1-imine;(1Z,3Z)-penta-1,3-diene-1,4-diamine is sourced from PubChem (CID 144928597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).