N-acetyl-3,4-diheptoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzamide iodide

C30H45IN2O4 — CID 10326597

IUPACN-acetyl-3,4-diheptoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzamide iodide
SMILESCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)cc1OCCCCCCC.[I-]
InChIInChI=1S/C30H45N2O4.HI/c1-5-7-9-11-15-21-35-28-19-18-26(23-29(28)36-22-16-12-10-8-6-2)30(34)32(25(3)33)24-27-17-13-14-20-31(27)4;/h13-14,17-20,23H,5-12,15-16,21-22,24H2,1-4H3;1H/q+1;/p-1
InChIKeyWGZBQLUAASBNPI-UHFFFAOYSA-M
MW624.60 g/mol
LogP3.40
Rot. Bonds17

About N-acetyl-3,4-diheptoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzamide iodide

N-acetyl-3,4-diheptoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzamide iodide (PubChem CID 10326597) has the molecular formula C30H45IN2O4 and a molecular weight of 624.60 g/mol. Its IUPAC name is N-acetyl-3,4-diheptoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzamide iodide.

Molecular Properties

Compound NameN-acetyl-3,4-diheptoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzamide iodide
PubChem CID10326597
Molecular FormulaC30H45IN2O4
Molecular Weight624.60 g/mol
Exact Mass624.24
IUPAC NameN-acetyl-3,4-diheptoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzamide iodide
SMILESCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)cc1OCCCCCCC.[I-]
InChIInChI=1S/C30H45N2O4.HI/c1-5-7-9-11-15-21-35-28-19-18-26(23-29(28)36-22-16-12-10-8-6-2)30(34)32(25(3)33)24-27-17-13-14-20-31(27)4;/h13-14,17-20,23H,5-12,15-16,21-22,24H2,1-4H3;1H/q+1;/p-1
InChIKeyWGZBQLUAASBNPI-UHFFFAOYSA-M
XLogP3.40
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.60
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-3,4-diheptoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzamide iodide?
The IUPAC name of N-acetyl-3,4-diheptoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzamide iodide (CID 10326597) is N-acetyl-3,4-diheptoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzamide iodide.
What is the SMILES notation for N-acetyl-3,4-diheptoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzamide iodide?
The canonical SMILES for N-acetyl-3,4-diheptoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzamide iodide is CCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)cc1OCCCCCCC.[I-].
What is the InChIKey of N-acetyl-3,4-diheptoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzamide iodide?
The InChIKey is WGZBQLUAASBNPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H45N2O4.HI/c1-5-7-9-11-15-21-35-28-19-18-26(23-29(28)36-22-16-12-10-8-6-2)30(34)32(25(3)33)24-27-17-13-14-20-31(27)4;/h13-14,17-20,23H,5-12,15-16,21-22,24H2,1-4H3;1H/q+1;/p-1.
What are the key properties of N-acetyl-3,4-diheptoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzamide iodide?
N-acetyl-3,4-diheptoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzamide iodide has a molecular weight of 624.60 g/mol, XLogP of 3.40, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-3,4-diheptoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzamide iodide is sourced from PubChem (CID 10326597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).