1,4,4-trimethyl-10-[(1Z,3Z)-5-methylhexa-1,3-dienyl]-2-propyl-1,3-diazacycloundeca-2,8-diene

C22H38N2 — CID 134270499

IUPAC1,4,4-trimethyl-10-[(1Z,3Z)-5-methylhexa-1,3-dienyl]-2-propyl-1,3-diazacycloundeca-2,8-diene
SMILESCCC/C1=N/C(C)(C)CCCC=CC(/C=C\C=C/C(C)C)CN1C
InChIInChI=1S/C22H38N2/c1-7-13-21-23-22(4,5)17-12-8-9-15-20(18-24(21)6)16-11-10-14-19(2)3/h9-11,14-16,19-20H,7-8,12-13,17-18H2,1-6H3/b14-10-,15-9?,16-11-,23-21-
InChIKeyMSHYCGKFXDXOPM-ARZQZLJWSA-N
MW330.56 g/mol
LogP6.02
Rot. Bonds5

About 1,4,4-trimethyl-10-[(1Z,3Z)-5-methylhexa-1,3-dienyl]-2-propyl-1,3-diazacycloundeca-2,8-diene

1,4,4-trimethyl-10-[(1Z,3Z)-5-methylhexa-1,3-dienyl]-2-propyl-1,3-diazacycloundeca-2,8-diene (PubChem CID 134270499) has the molecular formula C22H38N2 and a molecular weight of 330.56 g/mol. Its IUPAC name is 1,4,4-trimethyl-10-[(1Z,3Z)-5-methylhexa-1,3-dienyl]-2-propyl-1,3-diazacycloundeca-2,8-diene.

Molecular Properties

Compound Name1,4,4-trimethyl-10-[(1Z,3Z)-5-methylhexa-1,3-dienyl]-2-propyl-1,3-diazacycloundeca-2,8-diene
PubChem CID134270499
Molecular FormulaC22H38N2
Molecular Weight330.56 g/mol
Exact Mass330.30
IUPAC Name1,4,4-trimethyl-10-[(1Z,3Z)-5-methylhexa-1,3-dienyl]-2-propyl-1,3-diazacycloundeca-2,8-diene
SMILESCCC/C1=N/C(C)(C)CCCC=CC(/C=C\C=C/C(C)C)CN1C
InChIInChI=1S/C22H38N2/c1-7-13-21-23-22(4,5)17-12-8-9-15-20(18-24(21)6)16-11-10-14-19(2)3/h9-11,14-16,19-20H,7-8,12-13,17-18H2,1-6H3/b14-10-,15-9?,16-11-,23-21-
InChIKeyMSHYCGKFXDXOPM-ARZQZLJWSA-N
XLogP6.02
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,4-trimethyl-10-[(1Z,3Z)-5-methylhexa-1,3-dienyl]-2-propyl-1,3-diazacycloundeca-2,8-diene?
The IUPAC name of 1,4,4-trimethyl-10-[(1Z,3Z)-5-methylhexa-1,3-dienyl]-2-propyl-1,3-diazacycloundeca-2,8-diene (CID 134270499) is 1,4,4-trimethyl-10-[(1Z,3Z)-5-methylhexa-1,3-dienyl]-2-propyl-1,3-diazacycloundeca-2,8-diene.
What is the SMILES notation for 1,4,4-trimethyl-10-[(1Z,3Z)-5-methylhexa-1,3-dienyl]-2-propyl-1,3-diazacycloundeca-2,8-diene?
The canonical SMILES for 1,4,4-trimethyl-10-[(1Z,3Z)-5-methylhexa-1,3-dienyl]-2-propyl-1,3-diazacycloundeca-2,8-diene is CCC/C1=N/C(C)(C)CCCC=CC(/C=C\C=C/C(C)C)CN1C.
What is the InChIKey of 1,4,4-trimethyl-10-[(1Z,3Z)-5-methylhexa-1,3-dienyl]-2-propyl-1,3-diazacycloundeca-2,8-diene?
The InChIKey is MSHYCGKFXDXOPM-ARZQZLJWSA-N. The full InChI is InChI=1S/C22H38N2/c1-7-13-21-23-22(4,5)17-12-8-9-15-20(18-24(21)6)16-11-10-14-19(2)3/h9-11,14-16,19-20H,7-8,12-13,17-18H2,1-6H3/b14-10-,15-9?,16-11-,23-21-.
What are the key properties of 1,4,4-trimethyl-10-[(1Z,3Z)-5-methylhexa-1,3-dienyl]-2-propyl-1,3-diazacycloundeca-2,8-diene?
1,4,4-trimethyl-10-[(1Z,3Z)-5-methylhexa-1,3-dienyl]-2-propyl-1,3-diazacycloundeca-2,8-diene has a molecular weight of 330.56 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-trimethyl-10-[(1Z,3Z)-5-methylhexa-1,3-dienyl]-2-propyl-1,3-diazacycloundeca-2,8-diene is sourced from PubChem (CID 134270499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).