2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)-3,4,5-trimethoxyanilino)ethoxycarbonylamino]ethyl N-naphthalen-1-ylcarbamate chloride

C34H38BrClN4O8 — CID 15101255

IUPAC2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)-3,4,5-trimethoxyanilino)ethoxycarbonylamino]ethyl N-naphthalen-1-ylcarbamate chloride
SMILESCCC[n+]1cc(Br)cc(C(=O)N(CCOC(=O)NCCOC(=O)Nc2cccc3ccccc23)c2cc(OC)c(OC)c(OC)c2)c1.[Cl-]
InChIInChI=1S/C34H37BrN4O8.ClH/c1-5-14-38-21-24(18-25(35)22-38)32(40)39(26-19-29(43-2)31(45-4)30(20-26)44-3)15-17-47-33(41)36-13-16-46-34(42)37-28-12-8-10-23-9-6-7-11-27(23)28;/h6-12,18-22H,5,13-17H2,1-4H3,(H-,36,37,41,42);1H
InChIKeyBZQWOHCACXDDGP-UHFFFAOYSA-N
MW746.05 g/mol
LogP2.95
Rot. Bonds14

About 2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)-3,4,5-trimethoxyanilino)ethoxycarbonylamino]ethyl N-naphthalen-1-ylcarbamate chloride

2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)-3,4,5-trimethoxyanilino)ethoxycarbonylamino]ethyl N-naphthalen-1-ylcarbamate chloride (PubChem CID 15101255) has the molecular formula C34H38BrClN4O8 and a molecular weight of 746.05 g/mol. Its IUPAC name is 2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)-3,4,5-trimethoxyanilino)ethoxycarbonylamino]ethyl N-naphthalen-1-ylcarbamate chloride.

Molecular Properties

Compound Name2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)-3,4,5-trimethoxyanilino)ethoxycarbonylamino]ethyl N-naphthalen-1-ylcarbamate chloride
PubChem CID15101255
Molecular FormulaC34H38BrClN4O8
Molecular Weight746.05 g/mol
Exact Mass744.16
IUPAC Name2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)-3,4,5-trimethoxyanilino)ethoxycarbonylamino]ethyl N-naphthalen-1-ylcarbamate chloride
SMILESCCC[n+]1cc(Br)cc(C(=O)N(CCOC(=O)NCCOC(=O)Nc2cccc3ccccc23)c2cc(OC)c(OC)c(OC)c2)c1.[Cl-]
InChIInChI=1S/C34H37BrN4O8.ClH/c1-5-14-38-21-24(18-25(35)22-38)32(40)39(26-19-29(43-2)31(45-4)30(20-26)44-3)15-17-47-33(41)36-13-16-46-34(42)37-28-12-8-10-23-9-6-7-11-27(23)28;/h6-12,18-22H,5,13-17H2,1-4H3,(H-,36,37,41,42);1H
InChIKeyBZQWOHCACXDDGP-UHFFFAOYSA-N
XLogP2.95
TPSA128.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.05
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate
CID 22162861
2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride
CID 67869448
2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate iodide
CID 88602824
1-[[1-(4-bromophenyl)-2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide
CID 67868954
1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate
CID 67868483
1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-naphthalen-2-ylethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide
CID 67868628
1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide
CID 67869553
2-(propan-2-ylamino)ethyl N-naphthalen-1-ylcarbamate
CID 79337527
2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide
CID 67869419
3,4,5-trimethoxy-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 19174588
2-(N-acetyl-3,4,5-trimethoxyanilino)-N-(2-cyanophenyl)acetamide
CID 113179180
2-(phenylmethoxycarbonylamino)ethyl N-(7-benzylnaphthalen-1-yl)carbamate
CID 146590877

Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)-3,4,5-trimethoxyanilino)ethoxycarbonylamino]ethyl N-naphthalen-1-ylcarbamate chloride?
The IUPAC name of 2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)-3,4,5-trimethoxyanilino)ethoxycarbonylamino]ethyl N-naphthalen-1-ylcarbamate chloride (CID 15101255) is 2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)-3,4,5-trimethoxyanilino)ethoxycarbonylamino]ethyl N-naphthalen-1-ylcarbamate chloride.
What is the SMILES notation for 2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)-3,4,5-trimethoxyanilino)ethoxycarbonylamino]ethyl N-naphthalen-1-ylcarbamate chloride?
The canonical SMILES for 2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)-3,4,5-trimethoxyanilino)ethoxycarbonylamino]ethyl N-naphthalen-1-ylcarbamate chloride is CCC[n+]1cc(Br)cc(C(=O)N(CCOC(=O)NCCOC(=O)Nc2cccc3ccccc23)c2cc(OC)c(OC)c(OC)c2)c1.[Cl-].
What is the InChIKey of 2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)-3,4,5-trimethoxyanilino)ethoxycarbonylamino]ethyl N-naphthalen-1-ylcarbamate chloride?
The InChIKey is BZQWOHCACXDDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37BrN4O8.ClH/c1-5-14-38-21-24(18-25(35)22-38)32(40)39(26-19-29(43-2)31(45-4)30(20-26)44-3)15-17-47-33(41)36-13-16-46-34(42)37-28-12-8-10-23-9-6-7-11-27(23)28;/h6-12,18-22H,5,13-17H2,1-4H3,(H-,36,37,41,42);1H.
What are the key properties of 2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)-3,4,5-trimethoxyanilino)ethoxycarbonylamino]ethyl N-naphthalen-1-ylcarbamate chloride?
2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)-3,4,5-trimethoxyanilino)ethoxycarbonylamino]ethyl N-naphthalen-1-ylcarbamate chloride has a molecular weight of 746.05 g/mol, XLogP of 2.95, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)-3,4,5-trimethoxyanilino)ethoxycarbonylamino]ethyl N-naphthalen-1-ylcarbamate chloride is sourced from PubChem (CID 15101255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).