2,11-di(hexan-3-yl)-1-azacyclododeca-4,8,12-triene

C23H41N — CID 56981493

IUPAC2,11-di(hexan-3-yl)-1-azacyclododeca-4,8,12-triene
SMILESCCCC(CC)C1/C=N\C(C(CC)CCC)CC=CCCC=CC1
InChIInChI=1S/C23H41N/c1-5-15-20(7-3)22-17-13-11-9-10-12-14-18-23(24-19-22)21(8-4)16-6-2/h11-14,19-23H,5-10,15-18H2,1-4H3/b13-11?,14-12?,24-19-
InChIKeyBHGHCBCZYUZOIL-XYMKJICLSA-N
MW331.59 g/mol
LogP7.38
Rot. Bonds8

About 2,11-di(hexan-3-yl)-1-azacyclododeca-4,8,12-triene

2,11-di(hexan-3-yl)-1-azacyclododeca-4,8,12-triene (PubChem CID 56981493) has the molecular formula C23H41N and a molecular weight of 331.59 g/mol. Its IUPAC name is 2,11-di(hexan-3-yl)-1-azacyclododeca-4,8,12-triene.

Molecular Properties

Compound Name2,11-di(hexan-3-yl)-1-azacyclododeca-4,8,12-triene
PubChem CID56981493
Molecular FormulaC23H41N
Molecular Weight331.59 g/mol
Exact Mass331.32
IUPAC Name2,11-di(hexan-3-yl)-1-azacyclododeca-4,8,12-triene
SMILESCCCC(CC)C1/C=N\C(C(CC)CCC)CC=CCCC=CC1
InChIInChI=1S/C23H41N/c1-5-15-20(7-3)22-17-13-11-9-10-12-14-18-23(24-19-22)21(8-4)16-6-2/h11-14,19-23H,5-10,15-18H2,1-4H3/b13-11?,14-12?,24-19-
InChIKeyBHGHCBCZYUZOIL-XYMKJICLSA-N
XLogP7.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.59
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,11-di(hexan-3-yl)-1-azacyclododeca-4,8,12-triene?
The IUPAC name of 2,11-di(hexan-3-yl)-1-azacyclododeca-4,8,12-triene (CID 56981493) is 2,11-di(hexan-3-yl)-1-azacyclododeca-4,8,12-triene.
What is the SMILES notation for 2,11-di(hexan-3-yl)-1-azacyclododeca-4,8,12-triene?
The canonical SMILES for 2,11-di(hexan-3-yl)-1-azacyclododeca-4,8,12-triene is CCCC(CC)C1/C=N\C(C(CC)CCC)CC=CCCC=CC1.
What is the InChIKey of 2,11-di(hexan-3-yl)-1-azacyclododeca-4,8,12-triene?
The InChIKey is BHGHCBCZYUZOIL-XYMKJICLSA-N. The full InChI is InChI=1S/C23H41N/c1-5-15-20(7-3)22-17-13-11-9-10-12-14-18-23(24-19-22)21(8-4)16-6-2/h11-14,19-23H,5-10,15-18H2,1-4H3/b13-11?,14-12?,24-19-.
What are the key properties of 2,11-di(hexan-3-yl)-1-azacyclododeca-4,8,12-triene?
2,11-di(hexan-3-yl)-1-azacyclododeca-4,8,12-triene has a molecular weight of 331.59 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-di(hexan-3-yl)-1-azacyclododeca-4,8,12-triene is sourced from PubChem (CID 56981493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).