4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine

C22H35N3 — CID 143683238

IUPAC4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine
SMILESC=C/C(=C\C=C(C)C)CN(C(=C)C(=C/C)/N=C\C)C1CCC(N)CC1
InChIInChI=1S/C22H35N3/c1-7-19(11-10-17(4)5)16-25(18(6)22(8-2)24-9-3)21-14-12-20(23)13-15-21/h7-11,20-21H,1,6,12-16,23H2,2-5H3/b19-11+,22-8-,24-9-
InChIKeyCMOGBCQYFCJMOF-MYAVPGFCSA-N
MW341.54 g/mol
LogP5.15
Rot. Bonds8

About 4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine

4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine (PubChem CID 143683238) has the molecular formula C22H35N3 and a molecular weight of 341.54 g/mol. Its IUPAC name is 4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine
PubChem CID143683238
Molecular FormulaC22H35N3
Molecular Weight341.54 g/mol
Exact Mass341.28
IUPAC Name4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine
SMILESC=C/C(=C\C=C(C)C)CN(C(=C)C(=C/C)/N=C\C)C1CCC(N)CC1
InChIInChI=1S/C22H35N3/c1-7-19(11-10-17(4)5)16-25(18(6)22(8-2)24-9-3)21-14-12-20(23)13-15-21/h7-11,20-21H,1,6,12-16,23H2,2-5H3/b19-11+,22-8-,24-9-
InChIKeyCMOGBCQYFCJMOF-MYAVPGFCSA-N
XLogP5.15
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.15
H-Bond Donors ≤ 51
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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Related Compounds

1-N-ethyl-4-N-[(2Z)-2-(ethylideneamino)penta-2,4-dienyl]-1-N,4-N-dimethylcyclohexane-1,4-diamine
CID 137505032
3-butylcyclohepta-1,3,5-triene;ethane;4-N-ethyl-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine
CID 143682774
ethane;4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine;propylcyclohexane
CID 143683237
(1Z,3E,5Z)-N-ethyl-2-(ethylideneamino)-4-[(4-heptan-2-ylpiperazin-1-yl)methyl]hepta-1,3,5-trien-1-amine
CID 142149416
4-N-ethyl-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine
CID 143682775
(2E)-1-N-methyl-4-N-[1-[(2E,3E)-2-(2-methyliminoethylidene)hepta-3,5,6-trienyl]piperidin-3-yl]penta-2,4-diene-1,4-diamine
CID 153633808

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine (CID 143683238) is 4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine is C=C/C(=C\C=C(C)C)CN(C(=C)C(=C/C)/N=C\C)C1CCC(N)CC1.
What is the InChIKey of 4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine?
The InChIKey is CMOGBCQYFCJMOF-MYAVPGFCSA-N. The full InChI is InChI=1S/C22H35N3/c1-7-19(11-10-17(4)5)16-25(18(6)22(8-2)24-9-3)21-14-12-20(23)13-15-21/h7-11,20-21H,1,6,12-16,23H2,2-5H3/b19-11+,22-8-,24-9-.
What are the key properties of 4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine?
4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine has a molecular weight of 341.54 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 143683238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).