1,8-di(propan-2-yl)-1,8-diazacyclotetradeca-4,11-diyne

C18H30N2 — CID 15267348

IUPAC1,8-di(propan-2-yl)-1,8-diazacyclotetradeca-4,11-diyne
SMILESCC(C)N1CCC#CCCN(C(C)C)CCC#CCC1
InChIInChI=1S/C18H30N2/c1-17(2)19-13-9-5-7-11-15-20(18(3)4)16-12-8-6-10-14-19/h17-18H,9-16H2,1-4H3
InChIKeySRHGUTNZXWJHOZ-UHFFFAOYSA-N
MW274.45 g/mol
LogP2.99
Rot. Bonds2

About 1,8-di(propan-2-yl)-1,8-diazacyclotetradeca-4,11-diyne

1,8-di(propan-2-yl)-1,8-diazacyclotetradeca-4,11-diyne (PubChem CID 15267348) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1,8-di(propan-2-yl)-1,8-diazacyclotetradeca-4,11-diyne.

Molecular Properties

Compound Name1,8-di(propan-2-yl)-1,8-diazacyclotetradeca-4,11-diyne
PubChem CID15267348
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name1,8-di(propan-2-yl)-1,8-diazacyclotetradeca-4,11-diyne
SMILESCC(C)N1CCC#CCCN(C(C)C)CCC#CCC1
InChIInChI=1S/C18H30N2/c1-17(2)19-13-9-5-7-11-15-20(18(3)4)16-12-8-6-10-14-19/h17-18H,9-16H2,1-4H3
InChIKeySRHGUTNZXWJHOZ-UHFFFAOYSA-N
XLogP2.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8-di(propan-2-yl)-1,8-diazacyclotetradeca-4,11-diyne?
The IUPAC name of 1,8-di(propan-2-yl)-1,8-diazacyclotetradeca-4,11-diyne (CID 15267348) is 1,8-di(propan-2-yl)-1,8-diazacyclotetradeca-4,11-diyne.
What is the SMILES notation for 1,8-di(propan-2-yl)-1,8-diazacyclotetradeca-4,11-diyne?
The canonical SMILES for 1,8-di(propan-2-yl)-1,8-diazacyclotetradeca-4,11-diyne is CC(C)N1CCC#CCCN(C(C)C)CCC#CCC1.
What is the InChIKey of 1,8-di(propan-2-yl)-1,8-diazacyclotetradeca-4,11-diyne?
The InChIKey is SRHGUTNZXWJHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-17(2)19-13-9-5-7-11-15-20(18(3)4)16-12-8-6-10-14-19/h17-18H,9-16H2,1-4H3.
What are the key properties of 1,8-di(propan-2-yl)-1,8-diazacyclotetradeca-4,11-diyne?
1,8-di(propan-2-yl)-1,8-diazacyclotetradeca-4,11-diyne has a molecular weight of 274.45 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-di(propan-2-yl)-1,8-diazacyclotetradeca-4,11-diyne is sourced from PubChem (CID 15267348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).