1-butyl-3-(2-methylpropyl)-8-(6-phenylhexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride

C27H44ClN3O2 — CID 23109302

IUPAC1-butyl-3-(2-methylpropyl)-8-(6-phenylhexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
SMILESCCCCN1C(=O)N(CC(C)C)C(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIInChI=1S/C27H43N3O2.ClH/c1-4-5-19-30-26(32)29(22-23(2)3)25(31)27(30)16-20-28(21-17-27)18-12-7-6-9-13-24-14-10-8-11-15-24;/h8,10-11,14-15,23H,4-7,9,12-13,16-22H2,1-3H3;1H
InChIKeyFWBHCIGLSFEKQE-UHFFFAOYSA-N
MW478.12 g/mol
LogP5.77
Rot. Bonds12

About 1-butyl-3-(2-methylpropyl)-8-(6-phenylhexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride

1-butyl-3-(2-methylpropyl)-8-(6-phenylhexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride (PubChem CID 23109302) has the molecular formula C27H44ClN3O2 and a molecular weight of 478.12 g/mol. Its IUPAC name is 1-butyl-3-(2-methylpropyl)-8-(6-phenylhexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride.

Molecular Properties

Compound Name1-butyl-3-(2-methylpropyl)-8-(6-phenylhexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
PubChem CID23109302
Molecular FormulaC27H44ClN3O2
Molecular Weight478.12 g/mol
Exact Mass477.31
IUPAC Name1-butyl-3-(2-methylpropyl)-8-(6-phenylhexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
SMILESCCCCN1C(=O)N(CC(C)C)C(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIInChI=1S/C27H43N3O2.ClH/c1-4-5-19-30-26(32)29(22-23(2)3)25(31)27(30)16-20-28(21-17-27)18-12-7-6-9-13-24-14-10-8-11-15-24;/h8,10-11,14-15,23H,4-7,9,12-13,16-22H2,1-3H3;1H
InChIKeyFWBHCIGLSFEKQE-UHFFFAOYSA-N
XLogP5.77
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.12
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-methylpropyl)-8-(6-phenylhexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?
The IUPAC name of 1-butyl-3-(2-methylpropyl)-8-(6-phenylhexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride (CID 23109302) is 1-butyl-3-(2-methylpropyl)-8-(6-phenylhexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride.
What is the SMILES notation for 1-butyl-3-(2-methylpropyl)-8-(6-phenylhexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?
The canonical SMILES for 1-butyl-3-(2-methylpropyl)-8-(6-phenylhexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride is CCCCN1C(=O)N(CC(C)C)C(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl.
What is the InChIKey of 1-butyl-3-(2-methylpropyl)-8-(6-phenylhexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?
The InChIKey is FWBHCIGLSFEKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O2.ClH/c1-4-5-19-30-26(32)29(22-23(2)3)25(31)27(30)16-20-28(21-17-27)18-12-7-6-9-13-24-14-10-8-11-15-24;/h8,10-11,14-15,23H,4-7,9,12-13,16-22H2,1-3H3;1H.
What are the key properties of 1-butyl-3-(2-methylpropyl)-8-(6-phenylhexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?
1-butyl-3-(2-methylpropyl)-8-(6-phenylhexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride has a molecular weight of 478.12 g/mol, XLogP of 5.77, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-methylpropyl)-8-(6-phenylhexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride is sourced from PubChem (CID 23109302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).