N-[C-ethenyl-N-(2-methylbut-2-enyl)carbonimidoyl]-N'-methyl-4-(6-methylhepta-4,6-dien-2-yl)cyclohexa-1,4-diene-1-carboximidamide

C24H35N3 — CID 123916132

IUPACN-[C-ethenyl-N-(2-methylbut-2-enyl)carbonimidoyl]-N'-methyl-4-(6-methylhepta-4,6-dien-2-yl)cyclohexa-1,4-diene-1-carboximidamide
SMILESC=C/C(=N\CC(C)=CC)N/C(=N\C)C1=CCC(C(C)CC=CC(=C)C)=CC1
InChIInChI=1S/C24H35N3/c1-8-19(5)17-26-23(9-2)27-24(25-7)22-15-13-21(14-16-22)20(6)12-10-11-18(3)4/h8-11,13,16,20H,2-3,12,14-15,17H2,1,4-7H3,(H,25,26,27)
InChIKeyMVFNKPGSSHVUQD-UHFFFAOYSA-N
MW365.57 g/mol
LogP5.96
Rot. Bonds8

About N-[C-ethenyl-N-(2-methylbut-2-enyl)carbonimidoyl]-N'-methyl-4-(6-methylhepta-4,6-dien-2-yl)cyclohexa-1,4-diene-1-carboximidamide

N-[C-ethenyl-N-(2-methylbut-2-enyl)carbonimidoyl]-N'-methyl-4-(6-methylhepta-4,6-dien-2-yl)cyclohexa-1,4-diene-1-carboximidamide (PubChem CID 123916132) has the molecular formula C24H35N3 and a molecular weight of 365.57 g/mol. Its IUPAC name is N-[C-ethenyl-N-(2-methylbut-2-enyl)carbonimidoyl]-N'-methyl-4-(6-methylhepta-4,6-dien-2-yl)cyclohexa-1,4-diene-1-carboximidamide.

Molecular Properties

Compound NameN-[C-ethenyl-N-(2-methylbut-2-enyl)carbonimidoyl]-N'-methyl-4-(6-methylhepta-4,6-dien-2-yl)cyclohexa-1,4-diene-1-carboximidamide
PubChem CID123916132
Molecular FormulaC24H35N3
Molecular Weight365.57 g/mol
Exact Mass365.28
IUPAC NameN-[C-ethenyl-N-(2-methylbut-2-enyl)carbonimidoyl]-N'-methyl-4-(6-methylhepta-4,6-dien-2-yl)cyclohexa-1,4-diene-1-carboximidamide
SMILESC=C/C(=N\CC(C)=CC)N/C(=N\C)C1=CCC(C(C)CC=CC(=C)C)=CC1
InChIInChI=1S/C24H35N3/c1-8-19(5)17-26-23(9-2)27-24(25-7)22-15-13-21(14-16-22)20(6)12-10-11-18(3)4/h8-11,13,16,20H,2-3,12,14-15,17H2,1,4-7H3,(H,25,26,27)
InChIKeyMVFNKPGSSHVUQD-UHFFFAOYSA-N
XLogP5.96
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.57
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

N'-(3-methylbut-3-enyl)-N-[(1E)-3-methylocta-1,6-dienyl]-3-pent-2-en-2-ylcyclohexa-1,5-diene-1-carboximidamide
CID 123705184
N'-butyl-6-methyl-N-propan-2-ylcyclohexa-1,3-diene-1-carboximidamide
CID 124013843
2,4-Dimethyl-6-(4-pentylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazine
CID 126727969
N-[(Z,4E)-4-[2-(4,4-dimethylcyclobut-2-en-1-yl)ethylidene]-7-methyl-6-methylideneoct-2-enyl]-N'-methylpropanimidamide
CID 134270411
(Z,7E)-N,5-dimethyl-7-[(5Z)-9-methyl-2-(3-methylpentyl)-1,4,8,9-tetrahydro-1,3-diazonin-7-ylidene]hept-3-en-1-amine
CID 134270603
N-[3-[4-[3-[[C-ethyl-N-[(Z)-4-methylpent-2-enyl]carbonimidoyl]amino]-2-methylpropylidene]cyclohexylidene]propyl]-N',4-dimethylhexanimidamide
CID 134270618
(2E)-N'-methyl-N,6-dipropylnona-2,4,8-trienimidamide
CID 134404815
5-ethyl-2-N,6-N-dihexyl-3H-pyridine-2,6-diimine
CID 137053043
2-Cyclohexa-1,5-dien-1-yl-4-(cyclohexen-1-yl)-6-[4-(4-ethylcyclohexen-1-yl)cyclohexyl]-1,4-dihydro-1,3,5-triazine
CID 145333338
N'-[(Z,2E)-2-ethylidenepent-3-enyl]-5,6-dimethylcyclohex-2-ene-1-carboximidamide
CID 155299561
(2E)-N-(1-cyclohexa-2,4-dien-1-ylethenyl)-2-ethenyl-N'-ethylpenta-2,4-dienimidamide
CID 155419368
2-ethyl-6-methyl-4-(6-methylcyclohexa-1,3-dien-1-yl)-6,7-dihydro-3H-1,3,5-triazepine
CID 163735879

Frequently Asked Questions

What is the IUPAC name of N-[C-ethenyl-N-(2-methylbut-2-enyl)carbonimidoyl]-N'-methyl-4-(6-methylhepta-4,6-dien-2-yl)cyclohexa-1,4-diene-1-carboximidamide?
The IUPAC name of N-[C-ethenyl-N-(2-methylbut-2-enyl)carbonimidoyl]-N'-methyl-4-(6-methylhepta-4,6-dien-2-yl)cyclohexa-1,4-diene-1-carboximidamide (CID 123916132) is N-[C-ethenyl-N-(2-methylbut-2-enyl)carbonimidoyl]-N'-methyl-4-(6-methylhepta-4,6-dien-2-yl)cyclohexa-1,4-diene-1-carboximidamide.
What is the SMILES notation for N-[C-ethenyl-N-(2-methylbut-2-enyl)carbonimidoyl]-N'-methyl-4-(6-methylhepta-4,6-dien-2-yl)cyclohexa-1,4-diene-1-carboximidamide?
The canonical SMILES for N-[C-ethenyl-N-(2-methylbut-2-enyl)carbonimidoyl]-N'-methyl-4-(6-methylhepta-4,6-dien-2-yl)cyclohexa-1,4-diene-1-carboximidamide is C=C/C(=N\CC(C)=CC)N/C(=N\C)C1=CCC(C(C)CC=CC(=C)C)=CC1.
What is the InChIKey of N-[C-ethenyl-N-(2-methylbut-2-enyl)carbonimidoyl]-N'-methyl-4-(6-methylhepta-4,6-dien-2-yl)cyclohexa-1,4-diene-1-carboximidamide?
The InChIKey is MVFNKPGSSHVUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3/c1-8-19(5)17-26-23(9-2)27-24(25-7)22-15-13-21(14-16-22)20(6)12-10-11-18(3)4/h8-11,13,16,20H,2-3,12,14-15,17H2,1,4-7H3,(H,25,26,27).
What are the key properties of N-[C-ethenyl-N-(2-methylbut-2-enyl)carbonimidoyl]-N'-methyl-4-(6-methylhepta-4,6-dien-2-yl)cyclohexa-1,4-diene-1-carboximidamide?
N-[C-ethenyl-N-(2-methylbut-2-enyl)carbonimidoyl]-N'-methyl-4-(6-methylhepta-4,6-dien-2-yl)cyclohexa-1,4-diene-1-carboximidamide has a molecular weight of 365.57 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-ethenyl-N-(2-methylbut-2-enyl)carbonimidoyl]-N'-methyl-4-(6-methylhepta-4,6-dien-2-yl)cyclohexa-1,4-diene-1-carboximidamide is sourced from PubChem (CID 123916132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).