N'-(3-butyl-8-cyclopropyl-3-propylpurin-3-ium-6-yl)-N-ethyl-N'-(7H-purin-6-yl)ethane-1,2-diamine

C24H35N10+ — CID 54477491

IUPACN'-(3-butyl-8-cyclopropyl-3-propylpurin-3-ium-6-yl)-N-ethyl-N'-(7H-purin-6-yl)ethane-1,2-diamine
SMILESCCCC[N+]1(CCC)C=NC(N(CCNCC)c2ncnc3nc[nH]c23)=C2N=C(C3CC3)N=C21
InChIInChI=1S/C24H35N10/c1-4-7-13-34(12-5-2)16-30-23(19-24(34)32-20(31-19)17-8-9-17)33(11-10-25-6-3)22-18-21(27-14-26-18)28-15-29-22/h14-17,25H,4-13H2,1-3H3,(H,26,27,28,29)/q+1
InChIKeyOPVNOMFOPHKHDI-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.23
Rot. Bonds12

About N'-(3-butyl-8-cyclopropyl-3-propylpurin-3-ium-6-yl)-N-ethyl-N'-(7H-purin-6-yl)ethane-1,2-diamine

N'-(3-butyl-8-cyclopropyl-3-propylpurin-3-ium-6-yl)-N-ethyl-N'-(7H-purin-6-yl)ethane-1,2-diamine (PubChem CID 54477491) has the molecular formula C24H35N10+ and a molecular weight of 463.61 g/mol. Its IUPAC name is N'-(3-butyl-8-cyclopropyl-3-propylpurin-3-ium-6-yl)-N-ethyl-N'-(7H-purin-6-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-butyl-8-cyclopropyl-3-propylpurin-3-ium-6-yl)-N-ethyl-N'-(7H-purin-6-yl)ethane-1,2-diamine
PubChem CID54477491
Molecular FormulaC24H35N10+
Molecular Weight463.61 g/mol
Exact Mass463.30
IUPAC NameN'-(3-butyl-8-cyclopropyl-3-propylpurin-3-ium-6-yl)-N-ethyl-N'-(7H-purin-6-yl)ethane-1,2-diamine
SMILESCCCC[N+]1(CCC)C=NC(N(CCNCC)c2ncnc3nc[nH]c23)=C2N=C(C3CC3)N=C21
InChIInChI=1S/C24H35N10/c1-4-7-13-34(12-5-2)16-30-23(19-24(34)32-20(31-19)17-8-9-17)33(11-10-25-6-3)22-18-21(27-14-26-18)28-15-29-22/h14-17,25H,4-13H2,1-3H3,(H,26,27,28,29)/q+1
InChIKeyOPVNOMFOPHKHDI-UHFFFAOYSA-N
XLogP3.23
TPSA106.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-butyl-8-cyclopropyl-3-propylpurin-3-ium-6-yl)-N-ethyl-N'-(7H-purin-6-yl)ethane-1,2-diamine?
The IUPAC name of N'-(3-butyl-8-cyclopropyl-3-propylpurin-3-ium-6-yl)-N-ethyl-N'-(7H-purin-6-yl)ethane-1,2-diamine (CID 54477491) is N'-(3-butyl-8-cyclopropyl-3-propylpurin-3-ium-6-yl)-N-ethyl-N'-(7H-purin-6-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3-butyl-8-cyclopropyl-3-propylpurin-3-ium-6-yl)-N-ethyl-N'-(7H-purin-6-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(3-butyl-8-cyclopropyl-3-propylpurin-3-ium-6-yl)-N-ethyl-N'-(7H-purin-6-yl)ethane-1,2-diamine is CCCC[N+]1(CCC)C=NC(N(CCNCC)c2ncnc3nc[nH]c23)=C2N=C(C3CC3)N=C21.
What is the InChIKey of N'-(3-butyl-8-cyclopropyl-3-propylpurin-3-ium-6-yl)-N-ethyl-N'-(7H-purin-6-yl)ethane-1,2-diamine?
The InChIKey is OPVNOMFOPHKHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N10/c1-4-7-13-34(12-5-2)16-30-23(19-24(34)32-20(31-19)17-8-9-17)33(11-10-25-6-3)22-18-21(27-14-26-18)28-15-29-22/h14-17,25H,4-13H2,1-3H3,(H,26,27,28,29)/q+1.
What are the key properties of N'-(3-butyl-8-cyclopropyl-3-propylpurin-3-ium-6-yl)-N-ethyl-N'-(7H-purin-6-yl)ethane-1,2-diamine?
N'-(3-butyl-8-cyclopropyl-3-propylpurin-3-ium-6-yl)-N-ethyl-N'-(7H-purin-6-yl)ethane-1,2-diamine has a molecular weight of 463.61 g/mol, XLogP of 3.23, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-butyl-8-cyclopropyl-3-propylpurin-3-ium-6-yl)-N-ethyl-N'-(7H-purin-6-yl)ethane-1,2-diamine is sourced from PubChem (CID 54477491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).