1-[(2-methoxy-6-nitrophenyl)methyl]-1-[10-[1-[(2-methoxy-6-nitrophenyl)methyl]piperazin-1-ium-4-id-1-yl]decyl]piperazin-1-ium-4-ide

C34H52N6O6 — CID 10349182

IUPAC1-[(2-methoxy-6-nitrophenyl)methyl]-1-[10-[1-[(2-methoxy-6-nitrophenyl)methyl]piperazin-1-ium-4-id-1-yl]decyl]piperazin-1-ium-4-ide
SMILESCOc1cccc([N+](=O)[O-])c1C[N+]1(CCCCCCCCCC[N+]2(Cc3c(OC)cccc3[N+](=O)[O-])CC[N-]CC2)CC[N-]CC1
InChIInChI=1S/C34H52N6O6/c1-45-33-15-11-13-31(37(41)42)29(33)27-39(23-17-35-18-24-39)21-9-7-5-3-4-6-8-10-22-40(25-19-36-20-26-40)28-30-32(38(43)44)14-12-16-34(30)46-2/h11-16H,3-10,17-28H2,1-2H3
InChIKeyPMACEKIIYDHXKG-UHFFFAOYSA-N
MW640.83 g/mol
LogP6.75
Rot. Bonds19

About 1-[(2-methoxy-6-nitrophenyl)methyl]-1-[10-[1-[(2-methoxy-6-nitrophenyl)methyl]piperazin-1-ium-4-id-1-yl]decyl]piperazin-1-ium-4-ide

1-[(2-methoxy-6-nitrophenyl)methyl]-1-[10-[1-[(2-methoxy-6-nitrophenyl)methyl]piperazin-1-ium-4-id-1-yl]decyl]piperazin-1-ium-4-ide (PubChem CID 10349182) has the molecular formula C34H52N6O6 and a molecular weight of 640.83 g/mol. Its IUPAC name is 1-[(2-methoxy-6-nitrophenyl)methyl]-1-[10-[1-[(2-methoxy-6-nitrophenyl)methyl]piperazin-1-ium-4-id-1-yl]decyl]piperazin-1-ium-4-ide.

Molecular Properties

Compound Name1-[(2-methoxy-6-nitrophenyl)methyl]-1-[10-[1-[(2-methoxy-6-nitrophenyl)methyl]piperazin-1-ium-4-id-1-yl]decyl]piperazin-1-ium-4-ide
PubChem CID10349182
Molecular FormulaC34H52N6O6
Molecular Weight640.83 g/mol
Exact Mass640.39
IUPAC Name1-[(2-methoxy-6-nitrophenyl)methyl]-1-[10-[1-[(2-methoxy-6-nitrophenyl)methyl]piperazin-1-ium-4-id-1-yl]decyl]piperazin-1-ium-4-ide
SMILESCOc1cccc([N+](=O)[O-])c1C[N+]1(CCCCCCCCCC[N+]2(Cc3c(OC)cccc3[N+](=O)[O-])CC[N-]CC2)CC[N-]CC1
InChIInChI=1S/C34H52N6O6/c1-45-33-15-11-13-31(37(41)42)29(33)27-39(23-17-35-18-24-39)21-9-7-5-3-4-6-8-10-22-40(25-19-36-20-26-40)28-30-32(38(43)44)14-12-16-34(30)46-2/h11-16H,3-10,17-28H2,1-2H3
InChIKeyPMACEKIIYDHXKG-UHFFFAOYSA-N
XLogP6.75
TPSA132.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[(2-methoxy-6-nitrophenyl)methyl]-1-[10-[1-[(2-methoxy-6-nitrophenyl)methyl]piperazin-1-ium-4-id-1-yl]decyl]piperazin-1-ium-4-ide?
The IUPAC name of 1-[(2-methoxy-6-nitrophenyl)methyl]-1-[10-[1-[(2-methoxy-6-nitrophenyl)methyl]piperazin-1-ium-4-id-1-yl]decyl]piperazin-1-ium-4-ide (CID 10349182) is 1-[(2-methoxy-6-nitrophenyl)methyl]-1-[10-[1-[(2-methoxy-6-nitrophenyl)methyl]piperazin-1-ium-4-id-1-yl]decyl]piperazin-1-ium-4-ide.
What is the SMILES notation for 1-[(2-methoxy-6-nitrophenyl)methyl]-1-[10-[1-[(2-methoxy-6-nitrophenyl)methyl]piperazin-1-ium-4-id-1-yl]decyl]piperazin-1-ium-4-ide?
The canonical SMILES for 1-[(2-methoxy-6-nitrophenyl)methyl]-1-[10-[1-[(2-methoxy-6-nitrophenyl)methyl]piperazin-1-ium-4-id-1-yl]decyl]piperazin-1-ium-4-ide is COc1cccc([N+](=O)[O-])c1C[N+]1(CCCCCCCCCC[N+]2(Cc3c(OC)cccc3[N+](=O)[O-])CC[N-]CC2)CC[N-]CC1.
What is the InChIKey of 1-[(2-methoxy-6-nitrophenyl)methyl]-1-[10-[1-[(2-methoxy-6-nitrophenyl)methyl]piperazin-1-ium-4-id-1-yl]decyl]piperazin-1-ium-4-ide?
The InChIKey is PMACEKIIYDHXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N6O6/c1-45-33-15-11-13-31(37(41)42)29(33)27-39(23-17-35-18-24-39)21-9-7-5-3-4-6-8-10-22-40(25-19-36-20-26-40)28-30-32(38(43)44)14-12-16-34(30)46-2/h11-16H,3-10,17-28H2,1-2H3.
What are the key properties of 1-[(2-methoxy-6-nitrophenyl)methyl]-1-[10-[1-[(2-methoxy-6-nitrophenyl)methyl]piperazin-1-ium-4-id-1-yl]decyl]piperazin-1-ium-4-ide?
1-[(2-methoxy-6-nitrophenyl)methyl]-1-[10-[1-[(2-methoxy-6-nitrophenyl)methyl]piperazin-1-ium-4-id-1-yl]decyl]piperazin-1-ium-4-ide has a molecular weight of 640.83 g/mol, XLogP of 6.75, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-6-nitrophenyl)methyl]-1-[10-[1-[(2-methoxy-6-nitrophenyl)methyl]piperazin-1-ium-4-id-1-yl]decyl]piperazin-1-ium-4-ide is sourced from PubChem (CID 10349182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).