5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-dioxopyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium

C37H56N6O6+2 — CID 10372410

IUPAC5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-dioxopyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium
SMILESCC[N+](CC)(CCCCCn1c(C)cc(=O)n(CCCCC[N+](CC)(CC)Cc2ccccc2[N+](=O)[O-])c1=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C37H56N6O6/c1-6-42(7-2,29-32-20-12-14-22-34(32)40(46)47)26-18-10-16-24-38-31(5)28-36(44)39(37(38)45)25-17-11-19-27-43(8-3,9-4)30-33-21-13-15-23-35(33)41(48)49/h12-15,20-23,28H,6-11,16-19,24-27,29-30H2,1-5H3/q+2
InChIKeyWLTAFWKKNBLBHO-UHFFFAOYSA-N
MW680.89 g/mol
LogP6.59
Rot. Bonds22

About 5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-dioxopyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium

5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-dioxopyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium (PubChem CID 10372410) has the molecular formula C37H56N6O6+2 and a molecular weight of 680.89 g/mol. Its IUPAC name is 5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-dioxopyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium.

Molecular Properties

Compound Name5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-dioxopyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium
PubChem CID10372410
Molecular FormulaC37H56N6O6+2
Molecular Weight680.89 g/mol
Exact Mass680.43
IUPAC Name5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-dioxopyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium
SMILESCC[N+](CC)(CCCCCn1c(C)cc(=O)n(CCCCC[N+](CC)(CC)Cc2ccccc2[N+](=O)[O-])c1=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C37H56N6O6/c1-6-42(7-2,29-32-20-12-14-22-34(32)40(46)47)26-18-10-16-24-38-31(5)28-36(44)39(37(38)45)25-17-11-19-27-43(8-3,9-4)30-33-21-13-15-23-35(33)41(48)49/h12-15,20-23,28H,6-11,16-19,24-27,29-30H2,1-5H3/q+2
InChIKeyWLTAFWKKNBLBHO-UHFFFAOYSA-N
XLogP6.59
TPSA130.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.89
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-dioxopyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium?
The IUPAC name of 5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-dioxopyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium (CID 10372410) is 5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-dioxopyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium.
What is the SMILES notation for 5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-dioxopyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium?
The canonical SMILES for 5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-dioxopyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium is CC[N+](CC)(CCCCCn1c(C)cc(=O)n(CCCCC[N+](CC)(CC)Cc2ccccc2[N+](=O)[O-])c1=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-dioxopyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium?
The InChIKey is WLTAFWKKNBLBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N6O6/c1-6-42(7-2,29-32-20-12-14-22-34(32)40(46)47)26-18-10-16-24-38-31(5)28-36(44)39(37(38)45)25-17-11-19-27-43(8-3,9-4)30-33-21-13-15-23-35(33)41(48)49/h12-15,20-23,28H,6-11,16-19,24-27,29-30H2,1-5H3/q+2.
What are the key properties of 5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-dioxopyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium?
5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-dioxopyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium has a molecular weight of 680.89 g/mol, XLogP of 6.59, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-dioxopyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium is sourced from PubChem (CID 10372410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).