1-butyl-3-(cycloheptylmethyl)-9-[(1-methylpyridin-1-ium-3-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C27H43N4O2+ — CID 142875568

IUPAC1-butyl-3-(cycloheptylmethyl)-9-[(1-methylpyridin-1-ium-3-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)C(CC2CCCCCC2)NC(=O)C12CCN(Cc1ccc[n+](C)c1)CC2
InChIInChI=1S/C27H42N4O2/c1-3-4-16-31-25(32)24(19-22-10-7-5-6-8-11-22)28-26(33)27(31)13-17-30(18-14-27)21-23-12-9-15-29(2)20-23/h9,12,15,20,22,24H,3-8,10-11,13-14,16-19,21H2,1-2H3/p+1
InChIKeyPYUYBHJRYUEMAA-UHFFFAOYSA-O
MW455.67 g/mol
LogP3.33
Rot. Bonds7

About 1-butyl-3-(cycloheptylmethyl)-9-[(1-methylpyridin-1-ium-3-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

1-butyl-3-(cycloheptylmethyl)-9-[(1-methylpyridin-1-ium-3-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 142875568) has the molecular formula C27H43N4O2+ and a molecular weight of 455.67 g/mol. Its IUPAC name is 1-butyl-3-(cycloheptylmethyl)-9-[(1-methylpyridin-1-ium-3-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-(cycloheptylmethyl)-9-[(1-methylpyridin-1-ium-3-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID142875568
Molecular FormulaC27H43N4O2+
Molecular Weight455.67 g/mol
Exact Mass455.34
IUPAC Name1-butyl-3-(cycloheptylmethyl)-9-[(1-methylpyridin-1-ium-3-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)C(CC2CCCCCC2)NC(=O)C12CCN(Cc1ccc[n+](C)c1)CC2
InChIInChI=1S/C27H42N4O2/c1-3-4-16-31-25(32)24(19-22-10-7-5-6-8-11-22)28-26(33)27(31)13-17-30(18-14-27)21-23-12-9-15-29(2)20-23/h9,12,15,20,22,24H,3-8,10-11,13-14,16-19,21H2,1-2H3/p+1
InChIKeyPYUYBHJRYUEMAA-UHFFFAOYSA-O
XLogP3.33
TPSA56.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.67
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(cycloheptylmethyl)-9-[(1-methylpyridin-1-ium-3-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of 1-butyl-3-(cycloheptylmethyl)-9-[(1-methylpyridin-1-ium-3-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 142875568) is 1-butyl-3-(cycloheptylmethyl)-9-[(1-methylpyridin-1-ium-3-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for 1-butyl-3-(cycloheptylmethyl)-9-[(1-methylpyridin-1-ium-3-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for 1-butyl-3-(cycloheptylmethyl)-9-[(1-methylpyridin-1-ium-3-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)C(CC2CCCCCC2)NC(=O)C12CCN(Cc1ccc[n+](C)c1)CC2.
What is the InChIKey of 1-butyl-3-(cycloheptylmethyl)-9-[(1-methylpyridin-1-ium-3-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is PYUYBHJRYUEMAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H42N4O2/c1-3-4-16-31-25(32)24(19-22-10-7-5-6-8-11-22)28-26(33)27(31)13-17-30(18-14-27)21-23-12-9-15-29(2)20-23/h9,12,15,20,22,24H,3-8,10-11,13-14,16-19,21H2,1-2H3/p+1.
What are the key properties of 1-butyl-3-(cycloheptylmethyl)-9-[(1-methylpyridin-1-ium-3-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
1-butyl-3-(cycloheptylmethyl)-9-[(1-methylpyridin-1-ium-3-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 455.67 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(cycloheptylmethyl)-9-[(1-methylpyridin-1-ium-3-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 142875568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).