6,18-di(undecyl)-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

C44H58N2 — CID 144783653

IUPAC6,18-di(undecyl)-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
SMILESCCCCCCCCCCCn1ccc2c3ccc4c(ccc5c4ccc4c5ccn4CCCCCCCCCCC)c3ccc21
InChIInChI=1S/C44H58N2/c1-3-5-7-9-11-13-15-17-19-31-45-33-29-41-39-23-21-36-35(37(39)25-27-43(41)45)22-24-40-38(36)26-28-44-42(40)30-34-46(44)32-20-18-16-14-12-10-8-6-4-2/h21-30,33-34H,3-20,31-32H2,1-2H3
InChIKeyXMZMSTRXKMJVGU-UHFFFAOYSA-N
MW614.96 g/mol
LogP14.12
Rot. Bonds20

About 6,18-di(undecyl)-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-di(undecyl)-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 144783653) has the molecular formula C44H58N2 and a molecular weight of 614.96 g/mol. Its IUPAC name is 6,18-di(undecyl)-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-di(undecyl)-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 CID144783653
Molecular FormulaC44H58N2
Molecular Weight614.96 g/mol
Exact Mass614.46
IUPAC Name6,18-di(undecyl)-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
SMILESCCCCCCCCCCCn1ccc2c3ccc4c(ccc5c4ccc4c5ccn4CCCCCCCCCCC)c3ccc21
InChIInChI=1S/C44H58N2/c1-3-5-7-9-11-13-15-17-19-31-45-33-29-41-39-23-21-36-35(37(39)25-27-43(41)45)22-24-40-38(36)26-28-44-42(40)30-34-46(44)32-20-18-16-14-12-10-8-6-4-2/h21-30,33-34H,3-20,31-32H2,1-2H3
InChIKeyXMZMSTRXKMJVGU-UHFFFAOYSA-N
XLogP14.12
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.96
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,18-di(undecyl)-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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Related Compounds

6,18-di(tridecyl)-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 144783644
6,18-diheptyl-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 144783572
1-heptyl-4-methoxyindole
CID 83174164
6,18-didodecyl-7,19-dimethyl-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 144783629
(1-hexylindol-5-yl) hypobromite
CID 23151412
(1-octylindol-5-yl) hypobromite
CID 23151417
1-hexyl-N'-hydroxyindole-4-carboximidamide
CID 107919489
1-decyl-6-methylindole
CID 116546893
1-pentylindol-5-ol
CID 142952081
7-hexyl-6,18-dimethyl-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 58411732
6-fluoro-1-nonylindole
CID 116619867
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

Frequently Asked Questions

What is the IUPAC name of 6,18-di(undecyl)-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-di(undecyl)-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 144783653) is 6,18-di(undecyl)-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-di(undecyl)-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-di(undecyl)-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 CCCCCCCCCCCn1ccc2c3ccc4c(ccc5c4ccc4c5ccn4CCCCCCCCCCC)c3ccc21.
What is the InChIKey of 6,18-di(undecyl)-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 XMZMSTRXKMJVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N2/c1-3-5-7-9-11-13-15-17-19-31-45-33-29-41-39-23-21-36-35(37(39)25-27-43(41)45)22-24-40-38(36)26-28-44-42(40)30-34-46(44)32-20-18-16-14-12-10-8-6-4-2/h21-30,33-34H,3-20,31-32H2,1-2H3.
What are the key properties of 6,18-di(undecyl)-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-di(undecyl)-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 614.96 g/mol, XLogP of 14.12, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-di(undecyl)-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 144783653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).