(2E)-N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-(cyclohepta-2,4,6-trien-1-ylmethyl)-2-methylocta-2,7-dienimidamide

C24H31N3 — CID 129142229

IUPAC(2E)-N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-(cyclohepta-2,4,6-trien-1-ylmethyl)-2-methylocta-2,7-dienimidamide
SMILESC=C/C=C\C(=C)/C(N)=N\C(=N/CC1C=CC=CC=C1)\C(C)=C\CCCC=C
InChIInChI=1S/C24H31N3/c1-5-7-9-12-16-21(4)24(27-23(25)20(3)15-8-6-2)26-19-22-17-13-10-11-14-18-22/h5-6,8,10-11,13-18,22H,1-3,7,9,12,19H2,4H3,(H2,25,26,27)/b15-8-,21-16+
InChIKeyPZKVSIWFWBMLKP-XTIDLYJWSA-N
MW361.53 g/mol
LogP5.64
Rot. Bonds10

About (2E)-N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-(cyclohepta-2,4,6-trien-1-ylmethyl)-2-methylocta-2,7-dienimidamide

(2E)-N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-(cyclohepta-2,4,6-trien-1-ylmethyl)-2-methylocta-2,7-dienimidamide (PubChem CID 129142229) has the molecular formula C24H31N3 and a molecular weight of 361.53 g/mol. Its IUPAC name is (2E)-N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-(cyclohepta-2,4,6-trien-1-ylmethyl)-2-methylocta-2,7-dienimidamide.

Molecular Properties

Compound Name(2E)-N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-(cyclohepta-2,4,6-trien-1-ylmethyl)-2-methylocta-2,7-dienimidamide
PubChem CID129142229
Molecular FormulaC24H31N3
Molecular Weight361.53 g/mol
Exact Mass361.25
IUPAC Name(2E)-N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-(cyclohepta-2,4,6-trien-1-ylmethyl)-2-methylocta-2,7-dienimidamide
SMILESC=C/C=C\C(=C)/C(N)=N\C(=N/CC1C=CC=CC=C1)\C(C)=C\CCCC=C
InChIInChI=1S/C24H31N3/c1-5-7-9-12-16-21(4)24(27-23(25)20(3)15-8-6-2)26-19-22-17-13-10-11-14-18-22/h5-6,8,10-11,13-18,22H,1-3,7,9,12,19H2,4H3,(H2,25,26,27)/b15-8-,21-16+
InChIKeyPZKVSIWFWBMLKP-XTIDLYJWSA-N
XLogP5.64
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E)-N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-(cyclohepta-2,4,6-trien-1-ylmethyl)-2-methylocta-2,7-dienimidamide with MolForge

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Related Compounds

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CID 57119104
(6Z)-5-[(5Z)-5,7-dimethylocta-3,5,7-trien-4-yl]-6-(2-methylbut-2-enylidene)-2,3-dihydroazepin-7-amine
CID 123413789
N'-methyl-2-methylidenehex-3-enimidamide
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(Z)-5-methyl-N'-[(E)-pent-1-enyl]-2-propan-2-ylidenehex-3-enimidamide
CID 126593027
(Z,2Z)-N'-ethenyl-5,6-dimethyl-2-[(E)-pent-3-en-2-ylidene]hept-3-enimidamide
CID 126593792
(2E,4Z)-3-ethyl-N',4-dimethyl-2-prop-1-en-2-ylhexa-2,4-dienimidamide
CID 132236435
N',5,5-trimethyl-2-(2-methylprop-1-enyl)cyclohepta-1,3,6-triene-1-carboximidamide
CID 141772709
5,5-dimethyl-2-(2-methylprop-1-enyl)-N'-(2-methylpropyl)cyclohepta-1,3,6-triene-1-carboximidamide
CID 141772710
(2E,4Z)-2-ethenyl-5-methyl-N'-(2-methylprop-1-enyl)hepta-2,4-dienimidamide
CID 141983338
2-[[(5Z)-5-ethylidenecyclohepta-1,6-dien-1-yl]methyl]guanidine
CID 142843945
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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-(cyclohepta-2,4,6-trien-1-ylmethyl)-2-methylocta-2,7-dienimidamide?
The IUPAC name of (2E)-N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-(cyclohepta-2,4,6-trien-1-ylmethyl)-2-methylocta-2,7-dienimidamide (CID 129142229) is (2E)-N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-(cyclohepta-2,4,6-trien-1-ylmethyl)-2-methylocta-2,7-dienimidamide.
What is the SMILES notation for (2E)-N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-(cyclohepta-2,4,6-trien-1-ylmethyl)-2-methylocta-2,7-dienimidamide?
The canonical SMILES for (2E)-N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-(cyclohepta-2,4,6-trien-1-ylmethyl)-2-methylocta-2,7-dienimidamide is C=C/C=C\C(=C)/C(N)=N\C(=N/CC1C=CC=CC=C1)\C(C)=C\CCCC=C.
What is the InChIKey of (2E)-N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-(cyclohepta-2,4,6-trien-1-ylmethyl)-2-methylocta-2,7-dienimidamide?
The InChIKey is PZKVSIWFWBMLKP-XTIDLYJWSA-N. The full InChI is InChI=1S/C24H31N3/c1-5-7-9-12-16-21(4)24(27-23(25)20(3)15-8-6-2)26-19-22-17-13-10-11-14-18-22/h5-6,8,10-11,13-18,22H,1-3,7,9,12,19H2,4H3,(H2,25,26,27)/b15-8-,21-16+.
What are the key properties of (2E)-N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-(cyclohepta-2,4,6-trien-1-ylmethyl)-2-methylocta-2,7-dienimidamide?
(2E)-N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-(cyclohepta-2,4,6-trien-1-ylmethyl)-2-methylocta-2,7-dienimidamide has a molecular weight of 361.53 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-(cyclohepta-2,4,6-trien-1-ylmethyl)-2-methylocta-2,7-dienimidamide is sourced from PubChem (CID 129142229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).