N-(C-cyclohexa-1,3-dien-1-yl-N-methylcarbonimidoyl)-N'-methylcyclohexa-1,5-diene-1-carboximidamide

C16H21N3 — CID 170249062

IUPACN-(C-cyclohexa-1,3-dien-1-yl-N-methylcarbonimidoyl)-N'-methylcyclohexa-1,5-diene-1-carboximidamide
SMILESC/N=C(/N/C(=N/C)C1=CC=CCC1)C1=CCCC=C1
InChIInChI=1S/C16H21N3/c1-17-15(13-9-5-3-6-10-13)19-16(18-2)14-11-7-4-8-12-14/h3,5,7,9,11-12H,4,6,8,10H2,1-2H3,(H,17,18,19)
InChIKeyQBKFGYMOHQVDQV-UHFFFAOYSA-N
MW255.37 g/mol
LogP3.19
Rot. Bonds2

About N-(C-cyclohexa-1,3-dien-1-yl-N-methylcarbonimidoyl)-N'-methylcyclohexa-1,5-diene-1-carboximidamide

N-(C-cyclohexa-1,3-dien-1-yl-N-methylcarbonimidoyl)-N'-methylcyclohexa-1,5-diene-1-carboximidamide (PubChem CID 170249062) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is N-(C-cyclohexa-1,3-dien-1-yl-N-methylcarbonimidoyl)-N'-methylcyclohexa-1,5-diene-1-carboximidamide.

Molecular Properties

Compound NameN-(C-cyclohexa-1,3-dien-1-yl-N-methylcarbonimidoyl)-N'-methylcyclohexa-1,5-diene-1-carboximidamide
PubChem CID170249062
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC NameN-(C-cyclohexa-1,3-dien-1-yl-N-methylcarbonimidoyl)-N'-methylcyclohexa-1,5-diene-1-carboximidamide
SMILESC/N=C(/N/C(=N/C)C1=CC=CCC1)C1=CCCC=C1
InChIInChI=1S/C16H21N3/c1-17-15(13-9-5-3-6-10-13)19-16(18-2)14-11-7-4-8-12-14/h3,5,7,9,11-12H,4,6,8,10H2,1-2H3,(H,17,18,19)
InChIKeyQBKFGYMOHQVDQV-UHFFFAOYSA-N
XLogP3.19
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 53.19
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(C-cyclohexa-1,3-dien-1-yl-N-methylcarbonimidoyl)-N'-methylcyclohexa-1,5-diene-1-carboximidamide?
The IUPAC name of N-(C-cyclohexa-1,3-dien-1-yl-N-methylcarbonimidoyl)-N'-methylcyclohexa-1,5-diene-1-carboximidamide (CID 170249062) is N-(C-cyclohexa-1,3-dien-1-yl-N-methylcarbonimidoyl)-N'-methylcyclohexa-1,5-diene-1-carboximidamide.
What is the SMILES notation for N-(C-cyclohexa-1,3-dien-1-yl-N-methylcarbonimidoyl)-N'-methylcyclohexa-1,5-diene-1-carboximidamide?
The canonical SMILES for N-(C-cyclohexa-1,3-dien-1-yl-N-methylcarbonimidoyl)-N'-methylcyclohexa-1,5-diene-1-carboximidamide is C/N=C(/N/C(=N/C)C1=CC=CCC1)C1=CCCC=C1.
What is the InChIKey of N-(C-cyclohexa-1,3-dien-1-yl-N-methylcarbonimidoyl)-N'-methylcyclohexa-1,5-diene-1-carboximidamide?
The InChIKey is QBKFGYMOHQVDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-17-15(13-9-5-3-6-10-13)19-16(18-2)14-11-7-4-8-12-14/h3,5,7,9,11-12H,4,6,8,10H2,1-2H3,(H,17,18,19).
What are the key properties of N-(C-cyclohexa-1,3-dien-1-yl-N-methylcarbonimidoyl)-N'-methylcyclohexa-1,5-diene-1-carboximidamide?
N-(C-cyclohexa-1,3-dien-1-yl-N-methylcarbonimidoyl)-N'-methylcyclohexa-1,5-diene-1-carboximidamide has a molecular weight of 255.37 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(C-cyclohexa-1,3-dien-1-yl-N-methylcarbonimidoyl)-N'-methylcyclohexa-1,5-diene-1-carboximidamide is sourced from PubChem (CID 170249062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).