N,N-dibutyl-1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-en-7-amine

C28H53N3 — CID 69083458

IUPACN,N-dibutyl-1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-en-7-amine
SMILESCCCCN(CCCC)C1/C=N\CCCN(C2CCCC=CCCCCC2)CCCC1
InChIInChI=1S/C28H53N3/c1-3-5-22-31(23-6-4-2)28-20-15-16-24-30(25-17-21-29-26-28)27-18-13-11-9-7-8-10-12-14-19-27/h7,9,26-28H,3-6,8,10-25H2,1-2H3/b9-7?,29-26-
InChIKeyNJQZHDSZDYQCAO-XMXWOGCHSA-N
MW431.75 g/mol
LogP7.26
Rot. Bonds8

About N,N-dibutyl-1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-en-7-amine

N,N-dibutyl-1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-en-7-amine (PubChem CID 69083458) has the molecular formula C28H53N3 and a molecular weight of 431.75 g/mol. Its IUPAC name is N,N-dibutyl-1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-en-7-amine.

Molecular Properties

Compound NameN,N-dibutyl-1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-en-7-amine
PubChem CID69083458
Molecular FormulaC28H53N3
Molecular Weight431.75 g/mol
Exact Mass431.42
IUPAC NameN,N-dibutyl-1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-en-7-amine
SMILESCCCCN(CCCC)C1/C=N\CCCN(C2CCCC=CCCCCC2)CCCC1
InChIInChI=1S/C28H53N3/c1-3-5-22-31(23-6-4-2)28-20-15-16-24-30(25-17-21-29-26-28)27-18-13-11-9-7-8-10-12-14-19-27/h7,9,26-28H,3-6,8,10-25H2,1-2H3/b9-7?,29-26-
InChIKeyNJQZHDSZDYQCAO-XMXWOGCHSA-N
XLogP7.26
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.75
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N,N-dibutyl-1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-en-7-amine?
The IUPAC name of N,N-dibutyl-1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-en-7-amine (CID 69083458) is N,N-dibutyl-1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-en-7-amine.
What is the SMILES notation for N,N-dibutyl-1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-en-7-amine?
The canonical SMILES for N,N-dibutyl-1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-en-7-amine is CCCCN(CCCC)C1/C=N\CCCN(C2CCCC=CCCCCC2)CCCC1.
What is the InChIKey of N,N-dibutyl-1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-en-7-amine?
The InChIKey is NJQZHDSZDYQCAO-XMXWOGCHSA-N. The full InChI is InChI=1S/C28H53N3/c1-3-5-22-31(23-6-4-2)28-20-15-16-24-30(25-17-21-29-26-28)27-18-13-11-9-7-8-10-12-14-19-27/h7,9,26-28H,3-6,8,10-25H2,1-2H3/b9-7?,29-26-.
What are the key properties of N,N-dibutyl-1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-en-7-amine?
N,N-dibutyl-1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-en-7-amine has a molecular weight of 431.75 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-en-7-amine is sourced from PubChem (CID 69083458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).