1-cyclohexadec-7-en-1-yl-1,8-diazacyclohexadec-7-ene

C30H56N2 — CID 174234079

IUPAC1-cyclohexadec-7-en-1-yl-1,8-diazacyclohexadec-7-ene
SMILESC1=CCCCCCC(N2CCCCC/C=N/CCCCCCCC2)CCCCCCCC1
InChIInChI=1S/C30H56N2/c1-2-4-6-8-12-18-24-30(25-19-13-9-7-5-3-1)32-28-22-16-11-10-14-20-26-31-27-21-15-17-23-29-32/h2,4,27,30H,1,3,5-26,28-29H2/b4-2?,31-27+
InChIKeyDZVUTVIVUAPMER-HFPAZAHMSA-N
MW444.79 g/mol
LogP9.28
Rot. Bonds1

About 1-cyclohexadec-7-en-1-yl-1,8-diazacyclohexadec-7-ene

1-cyclohexadec-7-en-1-yl-1,8-diazacyclohexadec-7-ene (PubChem CID 174234079) has the molecular formula C30H56N2 and a molecular weight of 444.79 g/mol. Its IUPAC name is 1-cyclohexadec-7-en-1-yl-1,8-diazacyclohexadec-7-ene.

Molecular Properties

Compound Name1-cyclohexadec-7-en-1-yl-1,8-diazacyclohexadec-7-ene
PubChem CID174234079
Molecular FormulaC30H56N2
Molecular Weight444.79 g/mol
Exact Mass444.44
IUPAC Name1-cyclohexadec-7-en-1-yl-1,8-diazacyclohexadec-7-ene
SMILESC1=CCCCCCC(N2CCCCC/C=N/CCCCCCCC2)CCCCCCCC1
InChIInChI=1S/C30H56N2/c1-2-4-6-8-12-18-24-30(25-19-13-9-7-5-3-1)32-28-22-16-11-10-14-20-26-31-27-21-15-17-23-29-32/h2,4,27,30H,1,3,5-26,28-29H2/b4-2?,31-27+
InChIKeyDZVUTVIVUAPMER-HFPAZAHMSA-N
XLogP9.28
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.79
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-cyclohexadec-7-en-1-yl-1,8-diazacyclohexadec-7-ene?
The IUPAC name of 1-cyclohexadec-7-en-1-yl-1,8-diazacyclohexadec-7-ene (CID 174234079) is 1-cyclohexadec-7-en-1-yl-1,8-diazacyclohexadec-7-ene.
What is the SMILES notation for 1-cyclohexadec-7-en-1-yl-1,8-diazacyclohexadec-7-ene?
The canonical SMILES for 1-cyclohexadec-7-en-1-yl-1,8-diazacyclohexadec-7-ene is C1=CCCCCCC(N2CCCCC/C=N/CCCCCCCC2)CCCCCCCC1.
What is the InChIKey of 1-cyclohexadec-7-en-1-yl-1,8-diazacyclohexadec-7-ene?
The InChIKey is DZVUTVIVUAPMER-HFPAZAHMSA-N. The full InChI is InChI=1S/C30H56N2/c1-2-4-6-8-12-18-24-30(25-19-13-9-7-5-3-1)32-28-22-16-11-10-14-20-26-31-27-21-15-17-23-29-32/h2,4,27,30H,1,3,5-26,28-29H2/b4-2?,31-27+.
What are the key properties of 1-cyclohexadec-7-en-1-yl-1,8-diazacyclohexadec-7-ene?
1-cyclohexadec-7-en-1-yl-1,8-diazacyclohexadec-7-ene has a molecular weight of 444.79 g/mol, XLogP of 9.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexadec-7-en-1-yl-1,8-diazacyclohexadec-7-ene is sourced from PubChem (CID 174234079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).