(3-butyl-8-cyclopropyl-3-propyl-9H-purin-3-ium-6-ylidene)-[2-(ethylamino)ethyl]-(7H-purin-6-yl)azanium

C24H36N10+2 — CID 123467450

IUPAC(3-butyl-8-cyclopropyl-3-propyl-9H-purin-3-ium-6-ylidene)-[2-(ethylamino)ethyl]-(7H-purin-6-yl)azanium
SMILESCCCC[N+]1(CCC)C=N/C(=[N+](/CCNCC)c2ncnc3nc[nH]c23)c2nc(C3CC3)[nH]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/p+1
InChIKeyOPVNOMFOPHKHDI-UHFFFAOYSA-O
MW464.62 g/mol
LogP3.21
Rot. Bonds11

About (3-butyl-8-cyclopropyl-3-propyl-9H-purin-3-ium-6-ylidene)-[2-(ethylamino)ethyl]-(7H-purin-6-yl)azanium

(3-butyl-8-cyclopropyl-3-propyl-9H-purin-3-ium-6-ylidene)-[2-(ethylamino)ethyl]-(7H-purin-6-yl)azanium (PubChem CID 123467450) has the molecular formula C24H36N10+2 and a molecular weight of 464.62 g/mol. Its IUPAC name is (3-butyl-8-cyclopropyl-3-propyl-9H-purin-3-ium-6-ylidene)-[2-(ethylamino)ethyl]-(7H-purin-6-yl)azanium.

Molecular Properties

Compound Name(3-butyl-8-cyclopropyl-3-propyl-9H-purin-3-ium-6-ylidene)-[2-(ethylamino)ethyl]-(7H-purin-6-yl)azanium
PubChem CID123467450
Molecular FormulaC24H36N10+2
Molecular Weight464.62 g/mol
Exact Mass464.31
IUPAC Name(3-butyl-8-cyclopropyl-3-propyl-9H-purin-3-ium-6-ylidene)-[2-(ethylamino)ethyl]-(7H-purin-6-yl)azanium
SMILESCCCC[N+]1(CCC)C=N/C(=[N+](/CCNCC)c2ncnc3nc[nH]c23)c2nc(C3CC3)[nH]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/p+1
InChIKeyOPVNOMFOPHKHDI-UHFFFAOYSA-O
XLogP3.21
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 756701
CID 756701
CID 2155055
CID 2155055
CID 756690
CID 756690
CID 11708454
CID 11708454
CID 2155040
CID 2155040
CID 11334464
CID 11334464
CID 756688
CID 756688
CID 155095258
CID 155095258
CID 907882
CID 907882
CID 521516
CID 521516
CID 2155057
CID 2155057
CID 46228161
CID 46228161

Frequently Asked Questions

What is the IUPAC name of (3-butyl-8-cyclopropyl-3-propyl-9H-purin-3-ium-6-ylidene)-[2-(ethylamino)ethyl]-(7H-purin-6-yl)azanium?
The IUPAC name of (3-butyl-8-cyclopropyl-3-propyl-9H-purin-3-ium-6-ylidene)-[2-(ethylamino)ethyl]-(7H-purin-6-yl)azanium (CID 123467450) is (3-butyl-8-cyclopropyl-3-propyl-9H-purin-3-ium-6-ylidene)-[2-(ethylamino)ethyl]-(7H-purin-6-yl)azanium.
What is the SMILES notation for (3-butyl-8-cyclopropyl-3-propyl-9H-purin-3-ium-6-ylidene)-[2-(ethylamino)ethyl]-(7H-purin-6-yl)azanium?
The canonical SMILES for (3-butyl-8-cyclopropyl-3-propyl-9H-purin-3-ium-6-ylidene)-[2-(ethylamino)ethyl]-(7H-purin-6-yl)azanium is CCCC[N+]1(CCC)C=N/C(=[N+](/CCNCC)c2ncnc3nc[nH]c23)c2nc(C3CC3)[nH]c21.
What is the InChIKey of (3-butyl-8-cyclopropyl-3-propyl-9H-purin-3-ium-6-ylidene)-[2-(ethylamino)ethyl]-(7H-purin-6-yl)azanium?
The InChIKey is OPVNOMFOPHKHDI-UHFFFAOYSA-O. 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/p+1.
What are the key properties of (3-butyl-8-cyclopropyl-3-propyl-9H-purin-3-ium-6-ylidene)-[2-(ethylamino)ethyl]-(7H-purin-6-yl)azanium?
(3-butyl-8-cyclopropyl-3-propyl-9H-purin-3-ium-6-ylidene)-[2-(ethylamino)ethyl]-(7H-purin-6-yl)azanium has a molecular weight of 464.62 g/mol, XLogP of 3.21, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-8-cyclopropyl-3-propyl-9H-purin-3-ium-6-ylidene)-[2-(ethylamino)ethyl]-(7H-purin-6-yl)azanium is sourced from PubChem (CID 123467450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).