cyclohexyl-[4-(diethylamino)cyclohexyl]-[[4-(diethylamino)cyclohexyl]iminomethylidene]azanium

C27H51N4+ — CID 54010613

IUPACcyclohexyl-[4-(diethylamino)cyclohexyl]-[[4-(diethylamino)cyclohexyl]iminomethylidene]azanium
SMILESCCN(CC)C1CCC(N=C=[N+](C2CCCCC2)C2CCC(N(CC)CC)CC2)CC1
InChIInChI=1S/C27H51N4/c1-5-29(6-2)24-16-14-23(15-17-24)28-22-31(26-12-10-9-11-13-26)27-20-18-25(19-21-27)30(7-3)8-4/h23-27H,5-21H2,1-4H3/q+1
InChIKeyBOWPSYJCBKYSBC-UHFFFAOYSA-N
MW431.73 g/mol
LogP5.81
Rot. Bonds9

About cyclohexyl-[4-(diethylamino)cyclohexyl]-[[4-(diethylamino)cyclohexyl]iminomethylidene]azanium

cyclohexyl-[4-(diethylamino)cyclohexyl]-[[4-(diethylamino)cyclohexyl]iminomethylidene]azanium (PubChem CID 54010613) has the molecular formula C27H51N4+ and a molecular weight of 431.73 g/mol. Its IUPAC name is cyclohexyl-[4-(diethylamino)cyclohexyl]-[[4-(diethylamino)cyclohexyl]iminomethylidene]azanium.

Molecular Properties

Compound Namecyclohexyl-[4-(diethylamino)cyclohexyl]-[[4-(diethylamino)cyclohexyl]iminomethylidene]azanium
PubChem CID54010613
Molecular FormulaC27H51N4+
Molecular Weight431.73 g/mol
Exact Mass431.41
IUPAC Namecyclohexyl-[4-(diethylamino)cyclohexyl]-[[4-(diethylamino)cyclohexyl]iminomethylidene]azanium
SMILESCCN(CC)C1CCC(N=C=[N+](C2CCCCC2)C2CCC(N(CC)CC)CC2)CC1
InChIInChI=1S/C27H51N4/c1-5-29(6-2)24-16-14-23(15-17-24)28-22-31(26-12-10-9-11-13-26)27-20-18-25(19-21-27)30(7-3)8-4/h23-27H,5-21H2,1-4H3/q+1
InChIKeyBOWPSYJCBKYSBC-UHFFFAOYSA-N
XLogP5.81
TPSA21.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.73
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-(diethylamino)cyclohexyl]-[[4-(diethylamino)cyclohexyl]iminomethylidene]azanium?
The IUPAC name of cyclohexyl-[4-(diethylamino)cyclohexyl]-[[4-(diethylamino)cyclohexyl]iminomethylidene]azanium (CID 54010613) is cyclohexyl-[4-(diethylamino)cyclohexyl]-[[4-(diethylamino)cyclohexyl]iminomethylidene]azanium.
What is the SMILES notation for cyclohexyl-[4-(diethylamino)cyclohexyl]-[[4-(diethylamino)cyclohexyl]iminomethylidene]azanium?
The canonical SMILES for cyclohexyl-[4-(diethylamino)cyclohexyl]-[[4-(diethylamino)cyclohexyl]iminomethylidene]azanium is CCN(CC)C1CCC(N=C=[N+](C2CCCCC2)C2CCC(N(CC)CC)CC2)CC1.
What is the InChIKey of cyclohexyl-[4-(diethylamino)cyclohexyl]-[[4-(diethylamino)cyclohexyl]iminomethylidene]azanium?
The InChIKey is BOWPSYJCBKYSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N4/c1-5-29(6-2)24-16-14-23(15-17-24)28-22-31(26-12-10-9-11-13-26)27-20-18-25(19-21-27)30(7-3)8-4/h23-27H,5-21H2,1-4H3/q+1.
What are the key properties of cyclohexyl-[4-(diethylamino)cyclohexyl]-[[4-(diethylamino)cyclohexyl]iminomethylidene]azanium?
cyclohexyl-[4-(diethylamino)cyclohexyl]-[[4-(diethylamino)cyclohexyl]iminomethylidene]azanium has a molecular weight of 431.73 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-(diethylamino)cyclohexyl]-[[4-(diethylamino)cyclohexyl]iminomethylidene]azanium is sourced from PubChem (CID 54010613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).