11-[4-[1-(11-methoxyundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate

C49H70N4O4+2 — CID 22947057

IUPAC11-[4-[1-(11-methoxyundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
SMILESCOCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCOC(=O)Nc3ccc(Cc4ccc(NC(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H68N4O4/c1-42(54)50-47-25-21-43(22-26-47)41-44-23-27-48(28-24-44)51-49(55)57-40-20-16-12-8-4-6-10-14-18-34-53-37-31-46(32-38-53)45-29-35-52(36-30-45)33-17-13-9-5-3-7-11-15-19-39-56-2/h21-32,35-38H,3-20,33-34,39-41H2,1-2H3/p+2
InChIKeyQPSXEKFOTBWGGO-UHFFFAOYSA-P
MW779.12 g/mol
LogP11.39
Rot. Bonds29

About 11-[4-[1-(11-methoxyundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate

11-[4-[1-(11-methoxyundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate (PubChem CID 22947057) has the molecular formula C49H70N4O4+2 and a molecular weight of 779.12 g/mol. Its IUPAC name is 11-[4-[1-(11-methoxyundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name11-[4-[1-(11-methoxyundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
PubChem CID22947057
Molecular FormulaC49H70N4O4+2
Molecular Weight779.12 g/mol
Exact Mass778.54
IUPAC Name11-[4-[1-(11-methoxyundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
SMILESCOCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCOC(=O)Nc3ccc(Cc4ccc(NC(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H68N4O4/c1-42(54)50-47-25-21-43(22-26-47)41-44-23-27-48(28-24-44)51-49(55)57-40-20-16-12-8-4-6-10-14-18-34-53-37-31-46(32-38-53)45-29-35-52(36-30-45)33-17-13-9-5-3-7-11-15-19-39-56-2/h21-32,35-38H,3-20,33-34,39-41H2,1-2H3/p+2
InChIKeyQPSXEKFOTBWGGO-UHFFFAOYSA-P
XLogP11.39
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.12
LogP ≤ 511.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-[4-[1-(11-methoxyundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate with MolForge

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Related Compounds

3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate
CID 176863887
2-hydroxyethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
CID 170966813
5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 163725060
methyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
CID 134368618
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
2-methoxyethyl N-[4-[[4-(2,5-dimethylhexan-3-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 130347168
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
octyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 54463320
4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 20730777
N-[4-[(2-methoxyethoxyamino)methyl]phenyl]acetamide
CID 82711615
2-acetamidoethyl N-(4-ethylphenyl)carbamate
CID 59778470
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876

Frequently Asked Questions

What is the IUPAC name of 11-[4-[1-(11-methoxyundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate?
The IUPAC name of 11-[4-[1-(11-methoxyundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate (CID 22947057) is 11-[4-[1-(11-methoxyundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate.
What is the SMILES notation for 11-[4-[1-(11-methoxyundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate?
The canonical SMILES for 11-[4-[1-(11-methoxyundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate is COCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCOC(=O)Nc3ccc(Cc4ccc(NC(C)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of 11-[4-[1-(11-methoxyundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate?
The InChIKey is QPSXEKFOTBWGGO-UHFFFAOYSA-P. The full InChI is InChI=1S/C49H68N4O4/c1-42(54)50-47-25-21-43(22-26-47)41-44-23-27-48(28-24-44)51-49(55)57-40-20-16-12-8-4-6-10-14-18-34-53-37-31-46(32-38-53)45-29-35-52(36-30-45)33-17-13-9-5-3-7-11-15-19-39-56-2/h21-32,35-38H,3-20,33-34,39-41H2,1-2H3/p+2.
What are the key properties of 11-[4-[1-(11-methoxyundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate?
11-[4-[1-(11-methoxyundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate has a molecular weight of 779.12 g/mol, XLogP of 11.39, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[1-(11-methoxyundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 22947057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).