(Z)-N-cyclohepta-1,6-dien-1-yl-3-[[(2Z,5E,7Z)-5-[2-(ethylamino)ethyl]nona-2,5,7-trienylidene]amino]-N'-methylprop-2-enimidamide

C24H36N4 — CID 174151233

IUPAC(Z)-N-cyclohepta-1,6-dien-1-yl-3-[[(2Z,5E,7Z)-5-[2-(ethylamino)ethyl]nona-2,5,7-trienylidene]amino]-N'-methylprop-2-enimidamide
SMILESC/C=C\C=C(/C/C=C\C=N\C=C/C(=N\C)NC1=CCCCC=C1)CCNCC
InChIInChI=1S/C24H36N4/c1-4-6-13-22(17-20-26-5-2)14-11-12-19-27-21-18-24(25-3)28-23-15-9-7-8-10-16-23/h4,6,9,11-13,15-16,18-19,21,26H,5,7-8,10,14,17,20H2,1-3H3,(H,25,28)/b6-4-,12-11-,21-18-,22-13+,27-19+
InChIKeyFGYJCGDHWKVFAT-LUCHTABQSA-N
MW380.58 g/mol
LogP5.26
Rot. Bonds11

About (Z)-N-cyclohepta-1,6-dien-1-yl-3-[[(2Z,5E,7Z)-5-[2-(ethylamino)ethyl]nona-2,5,7-trienylidene]amino]-N'-methylprop-2-enimidamide

(Z)-N-cyclohepta-1,6-dien-1-yl-3-[[(2Z,5E,7Z)-5-[2-(ethylamino)ethyl]nona-2,5,7-trienylidene]amino]-N'-methylprop-2-enimidamide (PubChem CID 174151233) has the molecular formula C24H36N4 and a molecular weight of 380.58 g/mol. Its IUPAC name is (Z)-N-cyclohepta-1,6-dien-1-yl-3-[[(2Z,5E,7Z)-5-[2-(ethylamino)ethyl]nona-2,5,7-trienylidene]amino]-N'-methylprop-2-enimidamide.

Molecular Properties

Compound Name(Z)-N-cyclohepta-1,6-dien-1-yl-3-[[(2Z,5E,7Z)-5-[2-(ethylamino)ethyl]nona-2,5,7-trienylidene]amino]-N'-methylprop-2-enimidamide
PubChem CID174151233
Molecular FormulaC24H36N4
Molecular Weight380.58 g/mol
Exact Mass380.29
IUPAC Name(Z)-N-cyclohepta-1,6-dien-1-yl-3-[[(2Z,5E,7Z)-5-[2-(ethylamino)ethyl]nona-2,5,7-trienylidene]amino]-N'-methylprop-2-enimidamide
SMILESC/C=C\C=C(/C/C=C\C=N\C=C/C(=N\C)NC1=CCCCC=C1)CCNCC
InChIInChI=1S/C24H36N4/c1-4-6-13-22(17-20-26-5-2)14-11-12-19-27-21-18-24(25-3)28-23-15-9-7-8-10-16-23/h4,6,9,11-13,15-16,18-19,21,26H,5,7-8,10,14,17,20H2,1-3H3,(H,25,28)/b6-4-,12-11-,21-18-,22-13+,27-19+
InChIKeyFGYJCGDHWKVFAT-LUCHTABQSA-N
XLogP5.26
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-cyclohepta-1,6-dien-1-yl-3-[[(2Z,5E,7Z)-5-[2-(ethylamino)ethyl]nona-2,5,7-trienylidene]amino]-N'-methylprop-2-enimidamide?
The IUPAC name of (Z)-N-cyclohepta-1,6-dien-1-yl-3-[[(2Z,5E,7Z)-5-[2-(ethylamino)ethyl]nona-2,5,7-trienylidene]amino]-N'-methylprop-2-enimidamide (CID 174151233) is (Z)-N-cyclohepta-1,6-dien-1-yl-3-[[(2Z,5E,7Z)-5-[2-(ethylamino)ethyl]nona-2,5,7-trienylidene]amino]-N'-methylprop-2-enimidamide.
What is the SMILES notation for (Z)-N-cyclohepta-1,6-dien-1-yl-3-[[(2Z,5E,7Z)-5-[2-(ethylamino)ethyl]nona-2,5,7-trienylidene]amino]-N'-methylprop-2-enimidamide?
The canonical SMILES for (Z)-N-cyclohepta-1,6-dien-1-yl-3-[[(2Z,5E,7Z)-5-[2-(ethylamino)ethyl]nona-2,5,7-trienylidene]amino]-N'-methylprop-2-enimidamide is C/C=C\C=C(/C/C=C\C=N\C=C/C(=N\C)NC1=CCCCC=C1)CCNCC.
What is the InChIKey of (Z)-N-cyclohepta-1,6-dien-1-yl-3-[[(2Z,5E,7Z)-5-[2-(ethylamino)ethyl]nona-2,5,7-trienylidene]amino]-N'-methylprop-2-enimidamide?
The InChIKey is FGYJCGDHWKVFAT-LUCHTABQSA-N. The full InChI is InChI=1S/C24H36N4/c1-4-6-13-22(17-20-26-5-2)14-11-12-19-27-21-18-24(25-3)28-23-15-9-7-8-10-16-23/h4,6,9,11-13,15-16,18-19,21,26H,5,7-8,10,14,17,20H2,1-3H3,(H,25,28)/b6-4-,12-11-,21-18-,22-13+,27-19+.
What are the key properties of (Z)-N-cyclohepta-1,6-dien-1-yl-3-[[(2Z,5E,7Z)-5-[2-(ethylamino)ethyl]nona-2,5,7-trienylidene]amino]-N'-methylprop-2-enimidamide?
(Z)-N-cyclohepta-1,6-dien-1-yl-3-[[(2Z,5E,7Z)-5-[2-(ethylamino)ethyl]nona-2,5,7-trienylidene]amino]-N'-methylprop-2-enimidamide has a molecular weight of 380.58 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-cyclohepta-1,6-dien-1-yl-3-[[(2Z,5E,7Z)-5-[2-(ethylamino)ethyl]nona-2,5,7-trienylidene]amino]-N'-methylprop-2-enimidamide is sourced from PubChem (CID 174151233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).