bis(cyclohexylamino)methylidene-[cyclohexyl-(N-cyclohexyl-N'-ethylcarbamimidoyl)amino]-(3-triethoxysilylpropyl)azanium

C37H73N6O3Si+ — CID 66921341

IUPACbis(cyclohexylamino)methylidene-[cyclohexyl-(N-cyclohexyl-N'-ethylcarbamimidoyl)amino]-(3-triethoxysilylpropyl)azanium
SMILESCC/N=C(\NC1CCCCC1)N(C1CCCCC1)[N+](CCC[Si](OCC)(OCC)OCC)=C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C37H72N6O3Si/c1-5-38-36(39-32-22-13-9-14-23-32)43(35-28-19-12-20-29-35)42(30-21-31-47(44-6-2,45-7-3)46-8-4)37(40-33-24-15-10-16-25-33)41-34-26-17-11-18-27-34/h32-35H,5-31H2,1-4H3,(H2,38,39,40,41)/p+1
InChIKeyXEAIVDDQEIDZDI-UHFFFAOYSA-O
MW678.12 g/mol
LogP7.49
Rot. Bonds16

About bis(cyclohexylamino)methylidene-[cyclohexyl-(N-cyclohexyl-N'-ethylcarbamimidoyl)amino]-(3-triethoxysilylpropyl)azanium

bis(cyclohexylamino)methylidene-[cyclohexyl-(N-cyclohexyl-N'-ethylcarbamimidoyl)amino]-(3-triethoxysilylpropyl)azanium (PubChem CID 66921341) has the molecular formula C37H73N6O3Si+ and a molecular weight of 678.12 g/mol. Its IUPAC name is bis(cyclohexylamino)methylidene-[cyclohexyl-(N-cyclohexyl-N'-ethylcarbamimidoyl)amino]-(3-triethoxysilylpropyl)azanium.

Molecular Properties

Compound Namebis(cyclohexylamino)methylidene-[cyclohexyl-(N-cyclohexyl-N'-ethylcarbamimidoyl)amino]-(3-triethoxysilylpropyl)azanium
PubChem CID66921341
Molecular FormulaC37H73N6O3Si+
Molecular Weight678.12 g/mol
Exact Mass677.55
IUPAC Namebis(cyclohexylamino)methylidene-[cyclohexyl-(N-cyclohexyl-N'-ethylcarbamimidoyl)amino]-(3-triethoxysilylpropyl)azanium
SMILESCC/N=C(\NC1CCCCC1)N(C1CCCCC1)[N+](CCC[Si](OCC)(OCC)OCC)=C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C37H72N6O3Si/c1-5-38-36(39-32-22-13-9-14-23-32)43(35-28-19-12-20-29-35)42(30-21-31-47(44-6-2,45-7-3)46-8-4)37(40-33-24-15-10-16-25-33)41-34-26-17-11-18-27-34/h32-35H,5-31H2,1-4H3,(H2,38,39,40,41)/p+1
InChIKeyXEAIVDDQEIDZDI-UHFFFAOYSA-O
XLogP7.49
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.12
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(cyclohexylamino)methylidene-[cyclohexyl-(N-cyclohexyl-N'-ethylcarbamimidoyl)amino]-(3-triethoxysilylpropyl)azanium?
The IUPAC name of bis(cyclohexylamino)methylidene-[cyclohexyl-(N-cyclohexyl-N'-ethylcarbamimidoyl)amino]-(3-triethoxysilylpropyl)azanium (CID 66921341) is bis(cyclohexylamino)methylidene-[cyclohexyl-(N-cyclohexyl-N'-ethylcarbamimidoyl)amino]-(3-triethoxysilylpropyl)azanium.
What is the SMILES notation for bis(cyclohexylamino)methylidene-[cyclohexyl-(N-cyclohexyl-N'-ethylcarbamimidoyl)amino]-(3-triethoxysilylpropyl)azanium?
The canonical SMILES for bis(cyclohexylamino)methylidene-[cyclohexyl-(N-cyclohexyl-N'-ethylcarbamimidoyl)amino]-(3-triethoxysilylpropyl)azanium is CC/N=C(\NC1CCCCC1)N(C1CCCCC1)[N+](CCC[Si](OCC)(OCC)OCC)=C(NC1CCCCC1)NC1CCCCC1.
What is the InChIKey of bis(cyclohexylamino)methylidene-[cyclohexyl-(N-cyclohexyl-N'-ethylcarbamimidoyl)amino]-(3-triethoxysilylpropyl)azanium?
The InChIKey is XEAIVDDQEIDZDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H72N6O3Si/c1-5-38-36(39-32-22-13-9-14-23-32)43(35-28-19-12-20-29-35)42(30-21-31-47(44-6-2,45-7-3)46-8-4)37(40-33-24-15-10-16-25-33)41-34-26-17-11-18-27-34/h32-35H,5-31H2,1-4H3,(H2,38,39,40,41)/p+1.
What are the key properties of bis(cyclohexylamino)methylidene-[cyclohexyl-(N-cyclohexyl-N'-ethylcarbamimidoyl)amino]-(3-triethoxysilylpropyl)azanium?
bis(cyclohexylamino)methylidene-[cyclohexyl-(N-cyclohexyl-N'-ethylcarbamimidoyl)amino]-(3-triethoxysilylpropyl)azanium has a molecular weight of 678.12 g/mol, XLogP of 7.49, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohexylamino)methylidene-[cyclohexyl-(N-cyclohexyl-N'-ethylcarbamimidoyl)amino]-(3-triethoxysilylpropyl)azanium is sourced from PubChem (CID 66921341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).