N-tert-butyl-1-dicyclohexylphosphanyl-N'-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]methanimidamide

C26H45N2P — CID 142317464

IUPACN-tert-butyl-1-dicyclohexylphosphanyl-N'-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]methanimidamide
SMILESCC1C=CC(CC/N=C(\NC(C)(C)C)P(C2CCCCC2)C2CCCCC2)=CC1
InChIInChI=1S/C26H45N2P/c1-21-15-17-22(18-16-21)19-20-27-25(28-26(2,3)4)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h15,17-18,21,23-24H,5-14,16,19-20H2,1-4H3,(H,27,28)
InChIKeyWRUXYSAWSQFUAK-UHFFFAOYSA-N
MW416.63 g/mol
LogP7.79
Rot. Bonds6

About N-tert-butyl-1-dicyclohexylphosphanyl-N'-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]methanimidamide

N-tert-butyl-1-dicyclohexylphosphanyl-N'-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]methanimidamide (PubChem CID 142317464) has the molecular formula C26H45N2P and a molecular weight of 416.63 g/mol. Its IUPAC name is N-tert-butyl-1-dicyclohexylphosphanyl-N'-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]methanimidamide.

Molecular Properties

Compound NameN-tert-butyl-1-dicyclohexylphosphanyl-N'-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]methanimidamide
PubChem CID142317464
Molecular FormulaC26H45N2P
Molecular Weight416.63 g/mol
Exact Mass416.33
IUPAC NameN-tert-butyl-1-dicyclohexylphosphanyl-N'-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]methanimidamide
SMILESCC1C=CC(CC/N=C(\NC(C)(C)C)P(C2CCCCC2)C2CCCCC2)=CC1
InChIInChI=1S/C26H45N2P/c1-21-15-17-22(18-16-21)19-20-27-25(28-26(2,3)4)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h15,17-18,21,23-24H,5-14,16,19-20H2,1-4H3,(H,27,28)
InChIKeyWRUXYSAWSQFUAK-UHFFFAOYSA-N
XLogP7.79
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-dicyclohexylphosphanyl-N'-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]methanimidamide?
The IUPAC name of N-tert-butyl-1-dicyclohexylphosphanyl-N'-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]methanimidamide (CID 142317464) is N-tert-butyl-1-dicyclohexylphosphanyl-N'-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]methanimidamide.
What is the SMILES notation for N-tert-butyl-1-dicyclohexylphosphanyl-N'-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]methanimidamide?
The canonical SMILES for N-tert-butyl-1-dicyclohexylphosphanyl-N'-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]methanimidamide is CC1C=CC(CC/N=C(\NC(C)(C)C)P(C2CCCCC2)C2CCCCC2)=CC1.
What is the InChIKey of N-tert-butyl-1-dicyclohexylphosphanyl-N'-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]methanimidamide?
The InChIKey is WRUXYSAWSQFUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N2P/c1-21-15-17-22(18-16-21)19-20-27-25(28-26(2,3)4)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h15,17-18,21,23-24H,5-14,16,19-20H2,1-4H3,(H,27,28).
What are the key properties of N-tert-butyl-1-dicyclohexylphosphanyl-N'-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]methanimidamide?
N-tert-butyl-1-dicyclohexylphosphanyl-N'-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]methanimidamide has a molecular weight of 416.63 g/mol, XLogP of 7.79, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-dicyclohexylphosphanyl-N'-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]methanimidamide is sourced from PubChem (CID 142317464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).