9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole

C25H27N4O2+ — CID 7060320

IUPAC9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole
SMILESCCn1c2ccccc2c2cc(C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc21
InChIInChI=1S/C25H26N4O2/c1-2-28-24-6-4-3-5-22(24)23-17-19(7-12-25(23)28)18-26-13-15-27(16-14-26)20-8-10-21(11-9-20)29(30)31/h3-12,17H,2,13-16,18H2,1H3/p+1
InChIKeyFQJFUVREJPJJFF-UHFFFAOYSA-O
MW415.52 g/mol
LogP3.63
Rot. Bonds5

About 9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole

9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole (PubChem CID 7060320) has the molecular formula C25H27N4O2+ and a molecular weight of 415.52 g/mol. Its IUPAC name is 9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole.

Molecular Properties

Compound Name9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole
PubChem CID7060320
Molecular FormulaC25H27N4O2+
Molecular Weight415.52 g/mol
Exact Mass415.21
IUPAC Name9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole
SMILESCCn1c2ccccc2c2cc(C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc21
InChIInChI=1S/C25H26N4O2/c1-2-28-24-6-4-3-5-22(24)23-17-19(7-12-25(23)28)18-26-13-15-27(16-14-26)20-8-10-21(11-9-20)29(30)31/h3-12,17H,2,13-16,18H2,1H3/p+1
InChIKeyFQJFUVREJPJJFF-UHFFFAOYSA-O
XLogP3.63
TPSA55.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
1-ethyl-2-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]benzimidazole
CID 7304041
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
9-ethyl-3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]carbazole
CID 2162936
9-ethyl-3-(4-nitrophenyl)sulfonylcarbazole
CID 134312293
9-ethyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]carbazole
CID 2845430
N-[(9-ethylcarbazol-3-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722587
1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 7060343
[4-[(9-ethylcarbazol-3-yl)methyl]piperazin-4-ium-1-yl]-(3-fluorophenyl)methanone
CID 2165679
9-ethyl-3-[(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)methyl]carbazole
CID 7027663
1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6961950
9-ethyl-3-[(4-phenylpiperazin-1-yl)methyl]carbazole
CID 2058524

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole?
The IUPAC name of 9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole (CID 7060320) is 9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole.
What is the SMILES notation for 9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole?
The canonical SMILES for 9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole is CCn1c2ccccc2c2cc(C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc21.
What is the InChIKey of 9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole?
The InChIKey is FQJFUVREJPJJFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N4O2/c1-2-28-24-6-4-3-5-22(24)23-17-19(7-12-25(23)28)18-26-13-15-27(16-14-26)20-8-10-21(11-9-20)29(30)31/h3-12,17H,2,13-16,18H2,1H3/p+1.
What are the key properties of 9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole?
9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole has a molecular weight of 415.52 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole is sourced from PubChem (CID 7060320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).