N'-[(4E,6E)-8-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-2,5-dimethylocta-2,4,6-trien-4-yl]-N-ethyl-N-methylmethanimidamide

C21H34N4 — CID 145297834

IUPACN'-[(4E,6E)-8-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-2,5-dimethylocta-2,4,6-trien-4-yl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/C(C=C(C)C)=C(C)/C=C/CN(N)CC1=CCCC=C1
InChIInChI=1S/C21H34N4/c1-6-24(5)17-23-21(15-18(2)3)19(4)11-10-14-25(22)16-20-12-8-7-9-13-20/h8,10-13,15,17H,6-7,9,14,16,22H2,1-5H3/b11-10+,21-19+,23-17+
InChIKeyWMBVLYTUQGSMID-KUSYMGMHSA-N
MW342.53 g/mol
LogP4.21
Rot. Bonds9

About N'-[(4E,6E)-8-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-2,5-dimethylocta-2,4,6-trien-4-yl]-N-ethyl-N-methylmethanimidamide

N'-[(4E,6E)-8-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-2,5-dimethylocta-2,4,6-trien-4-yl]-N-ethyl-N-methylmethanimidamide (PubChem CID 145297834) has the molecular formula C21H34N4 and a molecular weight of 342.53 g/mol. Its IUPAC name is N'-[(4E,6E)-8-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-2,5-dimethylocta-2,4,6-trien-4-yl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[(4E,6E)-8-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-2,5-dimethylocta-2,4,6-trien-4-yl]-N-ethyl-N-methylmethanimidamide
PubChem CID145297834
Molecular FormulaC21H34N4
Molecular Weight342.53 g/mol
Exact Mass342.28
IUPAC NameN'-[(4E,6E)-8-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-2,5-dimethylocta-2,4,6-trien-4-yl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/C(C=C(C)C)=C(C)/C=C/CN(N)CC1=CCCC=C1
InChIInChI=1S/C21H34N4/c1-6-24(5)17-23-21(15-18(2)3)19(4)11-10-14-25(22)16-20-12-8-7-9-13-20/h8,10-13,15,17H,6-7,9,14,16,22H2,1-5H3/b11-10+,21-19+,23-17+
InChIKeyWMBVLYTUQGSMID-KUSYMGMHSA-N
XLogP4.21
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(4E,6E)-8-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-2,5-dimethylocta-2,4,6-trien-4-yl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[(4E,6E)-8-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-2,5-dimethylocta-2,4,6-trien-4-yl]-N-ethyl-N-methylmethanimidamide (CID 145297834) is N'-[(4E,6E)-8-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-2,5-dimethylocta-2,4,6-trien-4-yl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[(4E,6E)-8-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-2,5-dimethylocta-2,4,6-trien-4-yl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[(4E,6E)-8-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-2,5-dimethylocta-2,4,6-trien-4-yl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/C(C=C(C)C)=C(C)/C=C/CN(N)CC1=CCCC=C1.
What is the InChIKey of N'-[(4E,6E)-8-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-2,5-dimethylocta-2,4,6-trien-4-yl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is WMBVLYTUQGSMID-KUSYMGMHSA-N. The full InChI is InChI=1S/C21H34N4/c1-6-24(5)17-23-21(15-18(2)3)19(4)11-10-14-25(22)16-20-12-8-7-9-13-20/h8,10-13,15,17H,6-7,9,14,16,22H2,1-5H3/b11-10+,21-19+,23-17+.
What are the key properties of N'-[(4E,6E)-8-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-2,5-dimethylocta-2,4,6-trien-4-yl]-N-ethyl-N-methylmethanimidamide?
N'-[(4E,6E)-8-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-2,5-dimethylocta-2,4,6-trien-4-yl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 342.53 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4E,6E)-8-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-2,5-dimethylocta-2,4,6-trien-4-yl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 145297834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).