ethane;(3E,5Z)-N-[2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]purin-9-yl]ethyl]hepta-1,3,5-trien-3-amine;methane

C26H41N5 — CID 142030736

IUPACethane;(3E,5Z)-N-[2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]purin-9-yl]ethyl]hepta-1,3,5-trien-3-amine;methane
SMILESC.C=C/C(=C\C=C/C)NCCn1cnc2cnc(/C(C=C)=C/C=C\C)nc21.CC.CC
InChIInChI=1S/C21H25N5.2C2H6.CH4/c1-5-9-11-17(7-3)20-23-15-19-21(25-20)26(16-24-19)14-13-22-18(8-4)12-10-6-2;2*1-2;/h5-12,15-16,22H,3-4,13-14H2,1-2H3;2*1-2H3;1H4/b9-5-,10-6-,17-11+,18-12+;;;
InChIKeyRRLXZLFKJHPJCW-LDACCMEISA-N
MW423.65 g/mol
LogP6.90
Rot. Bonds9

About ethane;(3E,5Z)-N-[2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]purin-9-yl]ethyl]hepta-1,3,5-trien-3-amine;methane

ethane;(3E,5Z)-N-[2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]purin-9-yl]ethyl]hepta-1,3,5-trien-3-amine;methane (PubChem CID 142030736) has the molecular formula C26H41N5 and a molecular weight of 423.65 g/mol. Its IUPAC name is ethane;(3E,5Z)-N-[2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]purin-9-yl]ethyl]hepta-1,3,5-trien-3-amine;methane.

Molecular Properties

Compound Nameethane;(3E,5Z)-N-[2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]purin-9-yl]ethyl]hepta-1,3,5-trien-3-amine;methane
PubChem CID142030736
Molecular FormulaC26H41N5
Molecular Weight423.65 g/mol
Exact Mass423.34
IUPAC Nameethane;(3E,5Z)-N-[2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]purin-9-yl]ethyl]hepta-1,3,5-trien-3-amine;methane
SMILESC.C=C/C(=C\C=C/C)NCCn1cnc2cnc(/C(C=C)=C/C=C\C)nc21.CC.CC
InChIInChI=1S/C21H25N5.2C2H6.CH4/c1-5-9-11-17(7-3)20-23-15-19-21(25-20)26(16-24-19)14-13-22-18(8-4)12-10-6-2;2*1-2;/h5-12,15-16,22H,3-4,13-14H2,1-2H3;2*1-2H3;1H4/b9-5-,10-6-,17-11+,18-12+;;;
InChIKeyRRLXZLFKJHPJCW-LDACCMEISA-N
XLogP6.90
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.65
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5Z)-N-[2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]purin-9-yl]ethyl]hepta-1,3,5-trien-3-amine;methane?
The IUPAC name of ethane;(3E,5Z)-N-[2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]purin-9-yl]ethyl]hepta-1,3,5-trien-3-amine;methane (CID 142030736) is ethane;(3E,5Z)-N-[2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]purin-9-yl]ethyl]hepta-1,3,5-trien-3-amine;methane.
What is the SMILES notation for ethane;(3E,5Z)-N-[2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]purin-9-yl]ethyl]hepta-1,3,5-trien-3-amine;methane?
The canonical SMILES for ethane;(3E,5Z)-N-[2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]purin-9-yl]ethyl]hepta-1,3,5-trien-3-amine;methane is C.C=C/C(=C\C=C/C)NCCn1cnc2cnc(/C(C=C)=C/C=C\C)nc21.CC.CC.
What is the InChIKey of ethane;(3E,5Z)-N-[2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]purin-9-yl]ethyl]hepta-1,3,5-trien-3-amine;methane?
The InChIKey is RRLXZLFKJHPJCW-LDACCMEISA-N. The full InChI is InChI=1S/C21H25N5.2C2H6.CH4/c1-5-9-11-17(7-3)20-23-15-19-21(25-20)26(16-24-19)14-13-22-18(8-4)12-10-6-2;2*1-2;/h5-12,15-16,22H,3-4,13-14H2,1-2H3;2*1-2H3;1H4/b9-5-,10-6-,17-11+,18-12+;;;.
What are the key properties of ethane;(3E,5Z)-N-[2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]purin-9-yl]ethyl]hepta-1,3,5-trien-3-amine;methane?
ethane;(3E,5Z)-N-[2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]purin-9-yl]ethyl]hepta-1,3,5-trien-3-amine;methane has a molecular weight of 423.65 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z)-N-[2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]purin-9-yl]ethyl]hepta-1,3,5-trien-3-amine;methane is sourced from PubChem (CID 142030736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).