1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione

C26H48N5O3+ — CID 78187034

IUPAC1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCCCCCCCNCC(O)CCCCCCCCCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C26H48N5O3/c1-4-5-6-7-12-15-18-27-20-22(32)17-14-11-9-8-10-13-16-19-31-25(33)23-24(28-21-29(23)2)30(3)26(31)34/h21-23,27,32H,4-20H2,1-3H3/q+1
InChIKeyMCNVMNUVOAPQDM-UHFFFAOYSA-N
MW478.70 g/mol
LogP3.76
Rot. Bonds19

About 1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione

1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78187034) has the molecular formula C26H48N5O3+ and a molecular weight of 478.70 g/mol. Its IUPAC name is 1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78187034
Molecular FormulaC26H48N5O3+
Molecular Weight478.70 g/mol
Exact Mass478.38
IUPAC Name1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCCCCCCCNCC(O)CCCCCCCCCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C26H48N5O3/c1-4-5-6-7-12-15-18-27-20-22(32)17-14-11-9-8-10-13-16-19-31-25(33)23-24(28-21-29(23)2)30(3)26(31)34/h21-23,27,32H,4-20H2,1-3H3/q+1
InChIKeyMCNVMNUVOAPQDM-UHFFFAOYSA-N
XLogP3.76
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.70
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione (CID 78187034) is 1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione is CCCCCCCCNCC(O)CCCCCCCCCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O.
What is the InChIKey of 1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is MCNVMNUVOAPQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N5O3/c1-4-5-6-7-12-15-18-27-20-22(32)17-14-11-9-8-10-13-16-19-31-25(33)23-24(28-21-29(23)2)30(3)26(31)34/h21-23,27,32H,4-20H2,1-3H3/q+1.
What are the key properties of 1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 478.70 g/mol, XLogP of 3.76, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78187034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).