N'-(3,4-dihydropyridin-4-ylmethyl)-6-ethyl-4-methyl-5-[(E)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-8-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]imino]non-5-enimidamide

C34H46N6 — CID 91321430

IUPACN'-(3,4-dihydropyridin-4-ylmethyl)-6-ethyl-4-methyl-5-[(E)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-8-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]imino]non-5-enimidamide
SMILESC/C=C/c1cc(/N=C(\C)CC(CC)=C(/C=C/C2=CCC=CC(C)=C2)C(C)CC/C(N)=N/CC2C=CN=CC2)n[nH]1
InChIInChI=1S/C34H46N6/c1-6-10-31-23-34(40-39-31)38-27(5)22-30(7-2)32(15-14-28-12-9-8-11-25(3)21-28)26(4)13-16-33(35)37-24-29-17-19-36-20-18-29/h6,8,10-12,14-15,17,19-21,23,26,29H,7,9,13,16,18,22,24H2,1-5H3,(H2,35,37)(H,39,40)/b10-6+,15-14+,32-30?,38-27+
InChIKeyBWGURWRHFXZOIA-NYKAINNQSA-N
MW538.78 g/mol
LogP8.40
Rot. Bonds13

About N'-(3,4-dihydropyridin-4-ylmethyl)-6-ethyl-4-methyl-5-[(E)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-8-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]imino]non-5-enimidamide

N'-(3,4-dihydropyridin-4-ylmethyl)-6-ethyl-4-methyl-5-[(E)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-8-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]imino]non-5-enimidamide (PubChem CID 91321430) has the molecular formula C34H46N6 and a molecular weight of 538.78 g/mol. Its IUPAC name is N'-(3,4-dihydropyridin-4-ylmethyl)-6-ethyl-4-methyl-5-[(E)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-8-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]imino]non-5-enimidamide.

Molecular Properties

Compound NameN'-(3,4-dihydropyridin-4-ylmethyl)-6-ethyl-4-methyl-5-[(E)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-8-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]imino]non-5-enimidamide
PubChem CID91321430
Molecular FormulaC34H46N6
Molecular Weight538.78 g/mol
Exact Mass538.38
IUPAC NameN'-(3,4-dihydropyridin-4-ylmethyl)-6-ethyl-4-methyl-5-[(E)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-8-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]imino]non-5-enimidamide
SMILESC/C=C/c1cc(/N=C(\C)CC(CC)=C(/C=C/C2=CCC=CC(C)=C2)C(C)CC/C(N)=N/CC2C=CN=CC2)n[nH]1
InChIInChI=1S/C34H46N6/c1-6-10-31-23-34(40-39-31)38-27(5)22-30(7-2)32(15-14-28-12-9-8-11-25(3)21-28)26(4)13-16-33(35)37-24-29-17-19-36-20-18-29/h6,8,10-12,14-15,17,19-21,23,26,29H,7,9,13,16,18,22,24H2,1-5H3,(H2,35,37)(H,39,40)/b10-6+,15-14+,32-30?,38-27+
InChIKeyBWGURWRHFXZOIA-NYKAINNQSA-N
XLogP8.40
TPSA91.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.78
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N'-(3,4-dihydropyridin-4-ylmethyl)-6-ethyl-4-methyl-5-[(E)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-8-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]imino]non-5-enimidamide?
The IUPAC name of N'-(3,4-dihydropyridin-4-ylmethyl)-6-ethyl-4-methyl-5-[(E)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-8-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]imino]non-5-enimidamide (CID 91321430) is N'-(3,4-dihydropyridin-4-ylmethyl)-6-ethyl-4-methyl-5-[(E)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-8-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]imino]non-5-enimidamide.
What is the SMILES notation for N'-(3,4-dihydropyridin-4-ylmethyl)-6-ethyl-4-methyl-5-[(E)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-8-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]imino]non-5-enimidamide?
The canonical SMILES for N'-(3,4-dihydropyridin-4-ylmethyl)-6-ethyl-4-methyl-5-[(E)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-8-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]imino]non-5-enimidamide is C/C=C/c1cc(/N=C(\C)CC(CC)=C(/C=C/C2=CCC=CC(C)=C2)C(C)CC/C(N)=N/CC2C=CN=CC2)n[nH]1.
What is the InChIKey of N'-(3,4-dihydropyridin-4-ylmethyl)-6-ethyl-4-methyl-5-[(E)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-8-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]imino]non-5-enimidamide?
The InChIKey is BWGURWRHFXZOIA-NYKAINNQSA-N. The full InChI is InChI=1S/C34H46N6/c1-6-10-31-23-34(40-39-31)38-27(5)22-30(7-2)32(15-14-28-12-9-8-11-25(3)21-28)26(4)13-16-33(35)37-24-29-17-19-36-20-18-29/h6,8,10-12,14-15,17,19-21,23,26,29H,7,9,13,16,18,22,24H2,1-5H3,(H2,35,37)(H,39,40)/b10-6+,15-14+,32-30?,38-27+.
What are the key properties of N'-(3,4-dihydropyridin-4-ylmethyl)-6-ethyl-4-methyl-5-[(E)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-8-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]imino]non-5-enimidamide?
N'-(3,4-dihydropyridin-4-ylmethyl)-6-ethyl-4-methyl-5-[(E)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-8-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]imino]non-5-enimidamide has a molecular weight of 538.78 g/mol, XLogP of 8.40, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dihydropyridin-4-ylmethyl)-6-ethyl-4-methyl-5-[(E)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-8-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]imino]non-5-enimidamide is sourced from PubChem (CID 91321430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).