6,18-bis(3-cyclohexylpropyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

C40H46N2 — CID 144783596

IUPAC6,18-bis(3-cyclohexylpropyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESc1cc2c(ccc3c2ccn3CCCC2CCCCC2)c2ccc3c(ccc4c3ccn4CCCC3CCCCC3)c12
InChIInChI=1S/C40H46N2/c1-3-9-29(10-4-1)13-7-25-41-27-23-37-35-17-15-32-31(33(35)19-21-39(37)41)16-18-36-34(32)20-22-40-38(36)24-28-42(40)26-8-14-30-11-5-2-6-12-30/h15-24,27-30H,1-14,25-26H2
InChIKeyAZYQGNCVFBWIRH-UHFFFAOYSA-N
MW554.82 g/mol
LogP11.78
Rot. Bonds8

About 6,18-bis(3-cyclohexylpropyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

6,18-bis(3-cyclohexylpropyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (PubChem CID 144783596) has the molecular formula C40H46N2 and a molecular weight of 554.82 g/mol. Its IUPAC name is 6,18-bis(3-cyclohexylpropyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.

Molecular Properties

Compound Name6,18-bis(3-cyclohexylpropyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
PubChem CID144783596
Molecular FormulaC40H46N2
Molecular Weight554.82 g/mol
Exact Mass554.37
IUPAC Name6,18-bis(3-cyclohexylpropyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESc1cc2c(ccc3c2ccn3CCCC2CCCCC2)c2ccc3c(ccc4c3ccn4CCCC3CCCCC3)c12
InChIInChI=1S/C40H46N2/c1-3-9-29(10-4-1)13-7-25-41-27-23-37-35-17-15-32-31(33(35)19-21-39(37)41)16-18-36-34(32)20-22-40-38(36)24-28-42(40)26-8-14-30-11-5-2-6-12-30/h15-24,27-30H,1-14,25-26H2
InChIKeyAZYQGNCVFBWIRH-UHFFFAOYSA-N
XLogP11.78
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.82
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,18-bis(3-cyclohexylpropyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,18-bis(3-cyclohexylpropyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The IUPAC name of 6,18-bis(3-cyclohexylpropyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (CID 144783596) is 6,18-bis(3-cyclohexylpropyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.
What is the SMILES notation for 6,18-bis(3-cyclohexylpropyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The canonical SMILES for 6,18-bis(3-cyclohexylpropyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is c1cc2c(ccc3c2ccn3CCCC2CCCCC2)c2ccc3c(ccc4c3ccn4CCCC3CCCCC3)c12.
What is the InChIKey of 6,18-bis(3-cyclohexylpropyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The InChIKey is AZYQGNCVFBWIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2/c1-3-9-29(10-4-1)13-7-25-41-27-23-37-35-17-15-32-31(33(35)19-21-39(37)41)16-18-36-34(32)20-22-40-38(36)24-28-42(40)26-8-14-30-11-5-2-6-12-30/h15-24,27-30H,1-14,25-26H2.
What are the key properties of 6,18-bis(3-cyclohexylpropyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
6,18-bis(3-cyclohexylpropyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene has a molecular weight of 554.82 g/mol, XLogP of 11.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-bis(3-cyclohexylpropyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is sourced from PubChem (CID 144783596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).