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

C37H56Br2N6O6 — CID 25211256

IUPAC5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-dioxopyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium dibromide
SMILESCC[N+](CC)(CCCCCn1c(C)cc(=O)n(CCCCC[N+](CC)(CC)Cc2ccccc2[N+](=O)[O-])c1=O)Cc1ccccc1[N+](=O)[O-].[Br-].[Br-]
InChIInChI=1S/C37H56N6O6.2BrH/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;2*1H/q+2;;/p-2
InChIKeyKEYFTPUGOTWPLI-UHFFFAOYSA-L
MW840.70 g/mol
LogP0.60
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 dibromide

5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-dioxopyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium dibromide (PubChem CID 25211256) has the molecular formula C37H56Br2N6O6 and a molecular weight of 840.70 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 dibromide.

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 dibromide
PubChem CID25211256
Molecular FormulaC37H56Br2N6O6
Molecular Weight840.70 g/mol
Exact Mass838.26
IUPAC Name5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-dioxopyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium dibromide
SMILESCC[N+](CC)(CCCCCn1c(C)cc(=O)n(CCCCC[N+](CC)(CC)Cc2ccccc2[N+](=O)[O-])c1=O)Cc1ccccc1[N+](=O)[O-].[Br-].[Br-]
InChIInChI=1S/C37H56N6O6.2BrH/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;2*1H/q+2;;/p-2
InChIKeyKEYFTPUGOTWPLI-UHFFFAOYSA-L
XLogP0.60
TPSA130.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500840.70
LogP ≤ 50.60
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 dibromide?
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 dibromide (CID 25211256) is 5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-dioxopyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium dibromide.
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 dibromide?
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 dibromide is CC[N+](CC)(CCCCCn1c(C)cc(=O)n(CCCCC[N+](CC)(CC)Cc2ccccc2[N+](=O)[O-])c1=O)Cc1ccccc1[N+](=O)[O-].[Br-].[Br-].
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 dibromide?
The InChIKey is KEYFTPUGOTWPLI-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H56N6O6.2BrH/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;2*1H/q+2;;/p-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 dibromide?
5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-dioxopyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium dibromide has a molecular weight of 840.70 g/mol, XLogP of 0.60, 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 dibromide is sourced from PubChem (CID 25211256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).