N-butyl-N-[[13-[(dibutylamino)methylidene]-1,4,8,11-tetrazacyclotetradeca-4,7,11,14-tetraen-6-ylidene]methyl]butan-1-amine

C28H50N6 — CID 102343701

IUPACN-butyl-N-[[13-[(dibutylamino)methylidene]-1,4,8,11-tetrazacyclotetradeca-4,7,11,14-tetraen-6-ylidene]methyl]butan-1-amine
SMILESCCCCN(C=C1/C=N/CC/N=C/C(=CN(CCCC)CCCC)/C=N/CC/N=C/1)CCCC
InChIInChI=1S/C28H50N6/c1-5-9-17-33(18-10-6-2)25-27-21-29-13-15-31-23-28(24-32-16-14-30-22-27)26-34(19-11-7-3)20-12-8-4/h21-26H,5-20H2,1-4H3/b27-25-,28-26+,29-21+,30-22+,31-23+,32-24+
InChIKeyIAWWPBLESPTAAK-UBALRWLNSA-N
MW470.75 g/mol
LogP5.86
Rot. Bonds14

About N-butyl-N-[[13-[(dibutylamino)methylidene]-1,4,8,11-tetrazacyclotetradeca-4,7,11,14-tetraen-6-ylidene]methyl]butan-1-amine

N-butyl-N-[[13-[(dibutylamino)methylidene]-1,4,8,11-tetrazacyclotetradeca-4,7,11,14-tetraen-6-ylidene]methyl]butan-1-amine (PubChem CID 102343701) has the molecular formula C28H50N6 and a molecular weight of 470.75 g/mol. Its IUPAC name is N-butyl-N-[[13-[(dibutylamino)methylidene]-1,4,8,11-tetrazacyclotetradeca-4,7,11,14-tetraen-6-ylidene]methyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[[13-[(dibutylamino)methylidene]-1,4,8,11-tetrazacyclotetradeca-4,7,11,14-tetraen-6-ylidene]methyl]butan-1-amine
PubChem CID102343701
Molecular FormulaC28H50N6
Molecular Weight470.75 g/mol
Exact Mass470.41
IUPAC NameN-butyl-N-[[13-[(dibutylamino)methylidene]-1,4,8,11-tetrazacyclotetradeca-4,7,11,14-tetraen-6-ylidene]methyl]butan-1-amine
SMILESCCCCN(C=C1/C=N/CC/N=C/C(=CN(CCCC)CCCC)/C=N/CC/N=C/1)CCCC
InChIInChI=1S/C28H50N6/c1-5-9-17-33(18-10-6-2)25-27-21-29-13-15-31-23-28(24-32-16-14-30-22-27)26-34(19-11-7-3)20-12-8-4/h21-26H,5-20H2,1-4H3/b27-25-,28-26+,29-21+,30-22+,31-23+,32-24+
InChIKeyIAWWPBLESPTAAK-UBALRWLNSA-N
XLogP5.86
TPSA55.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-butyl-N-[[13-[(dibutylamino)methylidene]-1,4,8,11-tetrazacyclotetradeca-4,7,11,14-tetraen-6-ylidene]methyl]butan-1-amine with MolForge

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Related Compounds

3,7,18,22-Tetramethyl-3,7,11,14,18,22,26,29,32,35,38,41-dodecazatricyclo[22.6.6.69,16]dotetraconta-1,8,10,14,16,23,25,29,31,35,37,41-dodecaene
CID 102187606
3,10,21,28-Tetramethyl-3,10,14,17,21,28,32,35,38,41,44,47-dodecazatricyclo[28.6.6.612,19]octatetraconta-1,11,13,17,19,29,31,35,37,41,43,47-dodecaene
CID 102187607
3,11,22,30-Tetramethyl-3,11,15,18,22,30,34,37,40,43,46,49-dodecazatricyclo[30.6.6.613,20]pentaconta-1,12,14,18,20,31,33,37,39,43,45,49-dodecaene
CID 102187608

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[[13-[(dibutylamino)methylidene]-1,4,8,11-tetrazacyclotetradeca-4,7,11,14-tetraen-6-ylidene]methyl]butan-1-amine?
The IUPAC name of N-butyl-N-[[13-[(dibutylamino)methylidene]-1,4,8,11-tetrazacyclotetradeca-4,7,11,14-tetraen-6-ylidene]methyl]butan-1-amine (CID 102343701) is N-butyl-N-[[13-[(dibutylamino)methylidene]-1,4,8,11-tetrazacyclotetradeca-4,7,11,14-tetraen-6-ylidene]methyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[[13-[(dibutylamino)methylidene]-1,4,8,11-tetrazacyclotetradeca-4,7,11,14-tetraen-6-ylidene]methyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[[13-[(dibutylamino)methylidene]-1,4,8,11-tetrazacyclotetradeca-4,7,11,14-tetraen-6-ylidene]methyl]butan-1-amine is CCCCN(C=C1/C=N/CC/N=C/C(=CN(CCCC)CCCC)/C=N/CC/N=C/1)CCCC.
What is the InChIKey of N-butyl-N-[[13-[(dibutylamino)methylidene]-1,4,8,11-tetrazacyclotetradeca-4,7,11,14-tetraen-6-ylidene]methyl]butan-1-amine?
The InChIKey is IAWWPBLESPTAAK-UBALRWLNSA-N. The full InChI is InChI=1S/C28H50N6/c1-5-9-17-33(18-10-6-2)25-27-21-29-13-15-31-23-28(24-32-16-14-30-22-27)26-34(19-11-7-3)20-12-8-4/h21-26H,5-20H2,1-4H3/b27-25-,28-26+,29-21+,30-22+,31-23+,32-24+.
What are the key properties of N-butyl-N-[[13-[(dibutylamino)methylidene]-1,4,8,11-tetrazacyclotetradeca-4,7,11,14-tetraen-6-ylidene]methyl]butan-1-amine?
N-butyl-N-[[13-[(dibutylamino)methylidene]-1,4,8,11-tetrazacyclotetradeca-4,7,11,14-tetraen-6-ylidene]methyl]butan-1-amine has a molecular weight of 470.75 g/mol, XLogP of 5.86, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[[13-[(dibutylamino)methylidene]-1,4,8,11-tetrazacyclotetradeca-4,7,11,14-tetraen-6-ylidene]methyl]butan-1-amine is sourced from PubChem (CID 102343701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).