1-(9-bromononyl)-1-[5,5-dimethyl-3-(3-methyl-4-nitrophenyl)-2,4-dioxoimidazolidin-1-yl]-5,5-dimethyl-3-(3-methyl-4-nitrophenyl)imidazolidin-1-ium-2,4-dione

C33H42BrN6O8+ — CID 91042909

IUPAC1-(9-bromononyl)-1-[5,5-dimethyl-3-(3-methyl-4-nitrophenyl)-2,4-dioxoimidazolidin-1-yl]-5,5-dimethyl-3-(3-methyl-4-nitrophenyl)imidazolidin-1-ium-2,4-dione
SMILESCc1cc(N2C(=O)N([N+]3(CCCCCCCCCBr)C(=O)N(c4ccc([N+](=O)[O-])c(C)c4)C(=O)C3(C)C)C(C)(C)C2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C33H42BrN6O8/c1-22-20-24(14-16-26(22)38(45)46)35-28(41)32(3,4)37(30(35)43)40(19-13-11-9-7-8-10-12-18-34)31(44)36(29(42)33(40,5)6)25-15-17-27(39(47)48)23(2)21-25/h14-17,20-21H,7-13,18-19H2,1-6H3/q+1
InChIKeyBCJCPXBDSSFWRX-UHFFFAOYSA-N
MW730.64 g/mol
LogP7.47
Rot. Bonds14

About 1-(9-bromononyl)-1-[5,5-dimethyl-3-(3-methyl-4-nitrophenyl)-2,4-dioxoimidazolidin-1-yl]-5,5-dimethyl-3-(3-methyl-4-nitrophenyl)imidazolidin-1-ium-2,4-dione

1-(9-bromononyl)-1-[5,5-dimethyl-3-(3-methyl-4-nitrophenyl)-2,4-dioxoimidazolidin-1-yl]-5,5-dimethyl-3-(3-methyl-4-nitrophenyl)imidazolidin-1-ium-2,4-dione (PubChem CID 91042909) has the molecular formula C33H42BrN6O8+ and a molecular weight of 730.64 g/mol. Its IUPAC name is 1-(9-bromononyl)-1-[5,5-dimethyl-3-(3-methyl-4-nitrophenyl)-2,4-dioxoimidazolidin-1-yl]-5,5-dimethyl-3-(3-methyl-4-nitrophenyl)imidazolidin-1-ium-2,4-dione.

Molecular Properties

Compound Name1-(9-bromononyl)-1-[5,5-dimethyl-3-(3-methyl-4-nitrophenyl)-2,4-dioxoimidazolidin-1-yl]-5,5-dimethyl-3-(3-methyl-4-nitrophenyl)imidazolidin-1-ium-2,4-dione
PubChem CID91042909
Molecular FormulaC33H42BrN6O8+
Molecular Weight730.64 g/mol
Exact Mass729.22
IUPAC Name1-(9-bromononyl)-1-[5,5-dimethyl-3-(3-methyl-4-nitrophenyl)-2,4-dioxoimidazolidin-1-yl]-5,5-dimethyl-3-(3-methyl-4-nitrophenyl)imidazolidin-1-ium-2,4-dione
SMILESCc1cc(N2C(=O)N([N+]3(CCCCCCCCCBr)C(=O)N(c4ccc([N+](=O)[O-])c(C)c4)C(=O)C3(C)C)C(C)(C)C2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C33H42BrN6O8/c1-22-20-24(14-16-26(22)38(45)46)35-28(41)32(3,4)37(30(35)43)40(19-13-11-9-7-8-10-12-18-34)31(44)36(29(42)33(40,5)6)25-15-17-27(39(47)48)23(2)21-25/h14-17,20-21H,7-13,18-19H2,1-6H3/q+1
InChIKeyBCJCPXBDSSFWRX-UHFFFAOYSA-N
XLogP7.47
TPSA164.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.64
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(9-bromononyl)-1-[5,5-dimethyl-3-(3-methyl-4-nitrophenyl)-2,4-dioxoimidazolidin-1-yl]-5,5-dimethyl-3-(3-methyl-4-nitrophenyl)imidazolidin-1-ium-2,4-dione?
The IUPAC name of 1-(9-bromononyl)-1-[5,5-dimethyl-3-(3-methyl-4-nitrophenyl)-2,4-dioxoimidazolidin-1-yl]-5,5-dimethyl-3-(3-methyl-4-nitrophenyl)imidazolidin-1-ium-2,4-dione (CID 91042909) is 1-(9-bromononyl)-1-[5,5-dimethyl-3-(3-methyl-4-nitrophenyl)-2,4-dioxoimidazolidin-1-yl]-5,5-dimethyl-3-(3-methyl-4-nitrophenyl)imidazolidin-1-ium-2,4-dione.
What is the SMILES notation for 1-(9-bromononyl)-1-[5,5-dimethyl-3-(3-methyl-4-nitrophenyl)-2,4-dioxoimidazolidin-1-yl]-5,5-dimethyl-3-(3-methyl-4-nitrophenyl)imidazolidin-1-ium-2,4-dione?
The canonical SMILES for 1-(9-bromononyl)-1-[5,5-dimethyl-3-(3-methyl-4-nitrophenyl)-2,4-dioxoimidazolidin-1-yl]-5,5-dimethyl-3-(3-methyl-4-nitrophenyl)imidazolidin-1-ium-2,4-dione is Cc1cc(N2C(=O)N([N+]3(CCCCCCCCCBr)C(=O)N(c4ccc([N+](=O)[O-])c(C)c4)C(=O)C3(C)C)C(C)(C)C2=O)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(9-bromononyl)-1-[5,5-dimethyl-3-(3-methyl-4-nitrophenyl)-2,4-dioxoimidazolidin-1-yl]-5,5-dimethyl-3-(3-methyl-4-nitrophenyl)imidazolidin-1-ium-2,4-dione?
The InChIKey is BCJCPXBDSSFWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42BrN6O8/c1-22-20-24(14-16-26(22)38(45)46)35-28(41)32(3,4)37(30(35)43)40(19-13-11-9-7-8-10-12-18-34)31(44)36(29(42)33(40,5)6)25-15-17-27(39(47)48)23(2)21-25/h14-17,20-21H,7-13,18-19H2,1-6H3/q+1.
What are the key properties of 1-(9-bromononyl)-1-[5,5-dimethyl-3-(3-methyl-4-nitrophenyl)-2,4-dioxoimidazolidin-1-yl]-5,5-dimethyl-3-(3-methyl-4-nitrophenyl)imidazolidin-1-ium-2,4-dione?
1-(9-bromononyl)-1-[5,5-dimethyl-3-(3-methyl-4-nitrophenyl)-2,4-dioxoimidazolidin-1-yl]-5,5-dimethyl-3-(3-methyl-4-nitrophenyl)imidazolidin-1-ium-2,4-dione has a molecular weight of 730.64 g/mol, XLogP of 7.47, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-bromononyl)-1-[5,5-dimethyl-3-(3-methyl-4-nitrophenyl)-2,4-dioxoimidazolidin-1-yl]-5,5-dimethyl-3-(3-methyl-4-nitrophenyl)imidazolidin-1-ium-2,4-dione is sourced from PubChem (CID 91042909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).