N-butyl-1-[(5Z)-cycloundec-5-en-1-yl]-1,5-diazacycloundec-5-en-7-amine

C24H45N3 — CID 67812025

IUPACN-butyl-1-[(5Z)-cycloundec-5-en-1-yl]-1,5-diazacycloundec-5-en-7-amine
SMILESCCCCNC1/C=N\CCCN(C2CCC/C=C\CCCCC2)CCCC1
InChIInChI=1S/C24H45N3/c1-2-3-19-26-23-15-12-13-20-27(21-14-18-25-22-23)24-16-10-8-6-4-5-7-9-11-17-24/h4,6,22-24,26H,2-3,5,7-21H2,1H3/b6-4-,25-22-
InChIKeyGHONMHDTHTVBMV-NGCUFUFBSA-N
MW375.65 g/mol
LogP5.75
Rot. Bonds5

About N-butyl-1-[(5Z)-cycloundec-5-en-1-yl]-1,5-diazacycloundec-5-en-7-amine

N-butyl-1-[(5Z)-cycloundec-5-en-1-yl]-1,5-diazacycloundec-5-en-7-amine (PubChem CID 67812025) has the molecular formula C24H45N3 and a molecular weight of 375.65 g/mol. Its IUPAC name is N-butyl-1-[(5Z)-cycloundec-5-en-1-yl]-1,5-diazacycloundec-5-en-7-amine.

Molecular Properties

Compound NameN-butyl-1-[(5Z)-cycloundec-5-en-1-yl]-1,5-diazacycloundec-5-en-7-amine
PubChem CID67812025
Molecular FormulaC24H45N3
Molecular Weight375.65 g/mol
Exact Mass375.36
IUPAC NameN-butyl-1-[(5Z)-cycloundec-5-en-1-yl]-1,5-diazacycloundec-5-en-7-amine
SMILESCCCCNC1/C=N\CCCN(C2CCC/C=C\CCCCC2)CCCC1
InChIInChI=1S/C24H45N3/c1-2-3-19-26-23-15-12-13-20-27(21-14-18-25-22-23)24-16-10-8-6-4-5-7-9-11-17-24/h4,6,22-24,26H,2-3,5,7-21H2,1H3/b6-4-,25-22-
InChIKeyGHONMHDTHTVBMV-NGCUFUFBSA-N
XLogP5.75
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.65
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[(5Z)-cycloundec-5-en-1-yl]-1,5-diazacycloundec-5-en-7-amine?
The IUPAC name of N-butyl-1-[(5Z)-cycloundec-5-en-1-yl]-1,5-diazacycloundec-5-en-7-amine (CID 67812025) is N-butyl-1-[(5Z)-cycloundec-5-en-1-yl]-1,5-diazacycloundec-5-en-7-amine.
What is the SMILES notation for N-butyl-1-[(5Z)-cycloundec-5-en-1-yl]-1,5-diazacycloundec-5-en-7-amine?
The canonical SMILES for N-butyl-1-[(5Z)-cycloundec-5-en-1-yl]-1,5-diazacycloundec-5-en-7-amine is CCCCNC1/C=N\CCCN(C2CCC/C=C\CCCCC2)CCCC1.
What is the InChIKey of N-butyl-1-[(5Z)-cycloundec-5-en-1-yl]-1,5-diazacycloundec-5-en-7-amine?
The InChIKey is GHONMHDTHTVBMV-NGCUFUFBSA-N. The full InChI is InChI=1S/C24H45N3/c1-2-3-19-26-23-15-12-13-20-27(21-14-18-25-22-23)24-16-10-8-6-4-5-7-9-11-17-24/h4,6,22-24,26H,2-3,5,7-21H2,1H3/b6-4-,25-22-.
What are the key properties of N-butyl-1-[(5Z)-cycloundec-5-en-1-yl]-1,5-diazacycloundec-5-en-7-amine?
N-butyl-1-[(5Z)-cycloundec-5-en-1-yl]-1,5-diazacycloundec-5-en-7-amine has a molecular weight of 375.65 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[(5Z)-cycloundec-5-en-1-yl]-1,5-diazacycloundec-5-en-7-amine is sourced from PubChem (CID 67812025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).