7-hexyl-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C20H35N6O3+ — CID 75689048

IUPAC7-hexyl-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCCCCC[N+]1=C(CN2CCN(CCO)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C20H35N6O3/c1-4-5-6-7-8-26-16(15-25-11-9-24(10-12-25)13-14-27)21-18-17(26)19(28)23(3)20(29)22(18)2/h17,27H,4-15H2,1-3H3/q+1
InChIKeyYCNNOPNMSDUXAN-UHFFFAOYSA-N
MW407.54 g/mol
LogP-0.11
Rot. Bonds9

About 7-hexyl-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-hexyl-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 75689048) has the molecular formula C20H35N6O3+ and a molecular weight of 407.54 g/mol. Its IUPAC name is 7-hexyl-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-hexyl-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID75689048
Molecular FormulaC20H35N6O3+
Molecular Weight407.54 g/mol
Exact Mass407.28
IUPAC Name7-hexyl-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCCCCC[N+]1=C(CN2CCN(CCO)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C20H35N6O3/c1-4-5-6-7-8-26-16(15-25-11-9-24(10-12-25)13-14-27)21-18-17(26)19(28)23(3)20(29)22(18)2/h17,27H,4-15H2,1-3H3/q+1
InChIKeyYCNNOPNMSDUXAN-UHFFFAOYSA-N
XLogP-0.11
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-hexyl-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
CID 67592023
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)propyl]piperazine-1-carboxamide
CID 9866870
3-[(5S)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,9,10a-hexahydropurino[9,8-a]pyridine-2,4-dione
CID 9945035
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide
CID 67592024
1,3-dimethyl-7-(2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157699
7-(beta-Hydroxyethyl)theophylline
CID 73160569
9-Cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276748
9-Cyclohexyl-1-methyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276752
7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73276796
9-Cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73279154
7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 73280264
1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 73280405

Frequently Asked Questions

What is the IUPAC name of 7-hexyl-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-hexyl-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 75689048) is 7-hexyl-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-hexyl-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-hexyl-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CCCCCC[N+]1=C(CN2CCN(CCO)CC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-hexyl-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is YCNNOPNMSDUXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N6O3/c1-4-5-6-7-8-26-16(15-25-11-9-24(10-12-25)13-14-27)21-18-17(26)19(28)23(3)20(29)22(18)2/h17,27H,4-15H2,1-3H3/q+1.
What are the key properties of 7-hexyl-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-hexyl-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 407.54 g/mol, XLogP of -0.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75689048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).