N-[3-(1H-imidazo[1,5-a]pyridin-1-ylium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide

C37H48BrN3O2 — CID 173347661

IUPACN-[3-(1H-imidazo[1,5-a]pyridin-1-ylium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide
SMILESCCCCCCCCCCCCCCOc1cccc(CN(C(C)=O)c2cccc(CC3=N[C+]=C4C=CC=CN43)c2)c1.[Br-]
InChIInChI=1S/C37H48N3O2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-25-42-36-23-18-20-33(27-36)30-40(31(2)41)34-22-17-19-32(26-34)28-37-38-29-35-21-14-15-24-39(35)37;/h14-15,17-24,26-27H,3-13,16,25,28,30H2,1-2H3;1H/q+1;/p-1
InChIKeyCMBYIICUQQMZBG-UHFFFAOYSA-M
MW646.71 g/mol
LogP6.31
Rot. Bonds19

About N-[3-(1H-imidazo[1,5-a]pyridin-1-ylium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide

N-[3-(1H-imidazo[1,5-a]pyridin-1-ylium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide (PubChem CID 173347661) has the molecular formula C37H48BrN3O2 and a molecular weight of 646.71 g/mol. Its IUPAC name is N-[3-(1H-imidazo[1,5-a]pyridin-1-ylium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide.

Molecular Properties

Compound NameN-[3-(1H-imidazo[1,5-a]pyridin-1-ylium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide
PubChem CID173347661
Molecular FormulaC37H48BrN3O2
Molecular Weight646.71 g/mol
Exact Mass645.29
IUPAC NameN-[3-(1H-imidazo[1,5-a]pyridin-1-ylium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide
SMILESCCCCCCCCCCCCCCOc1cccc(CN(C(C)=O)c2cccc(CC3=N[C+]=C4C=CC=CN43)c2)c1.[Br-]
InChIInChI=1S/C37H48N3O2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-25-42-36-23-18-20-33(27-36)30-40(31(2)41)34-22-17-19-32(26-34)28-37-38-29-35-21-14-15-24-39(35)37;/h14-15,17-24,26-27H,3-13,16,25,28,30H2,1-2H3;1H/q+1;/p-1
InChIKeyCMBYIICUQQMZBG-UHFFFAOYSA-M
XLogP6.31
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.71
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19925049
N-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide
CID 10414650
N-[3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide
CID 173349070
N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(pyridin-1-ium-3-ylmethyl)phenyl]acetamide bromide
CID 19924571
[3-[(N-acetyl-4-tetradecoxyanilino)methyl]phenyl]methyl methanesulfonate
CID 10460092
N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide
CID 67806192
N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide
CID 19924275
N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-dodecoxyphenyl)methyl]acetamide
CID 19925357
N-[4-(pyridin-1-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide
CID 19925429
2-(3-octoxyphenyl)acetic acid
CID 11975056
1,3-dihexadecoxybenzene
CID 12686834
2-(3-octoxyphenyl)ethanol
CID 141227544

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-imidazo[1,5-a]pyridin-1-ylium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide?
The IUPAC name of N-[3-(1H-imidazo[1,5-a]pyridin-1-ylium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide (CID 173347661) is N-[3-(1H-imidazo[1,5-a]pyridin-1-ylium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide.
What is the SMILES notation for N-[3-(1H-imidazo[1,5-a]pyridin-1-ylium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide?
The canonical SMILES for N-[3-(1H-imidazo[1,5-a]pyridin-1-ylium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide is CCCCCCCCCCCCCCOc1cccc(CN(C(C)=O)c2cccc(CC3=N[C+]=C4C=CC=CN43)c2)c1.[Br-].
What is the InChIKey of N-[3-(1H-imidazo[1,5-a]pyridin-1-ylium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide?
The InChIKey is CMBYIICUQQMZBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H48N3O2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-25-42-36-23-18-20-33(27-36)30-40(31(2)41)34-22-17-19-32(26-34)28-37-38-29-35-21-14-15-24-39(35)37;/h14-15,17-24,26-27H,3-13,16,25,28,30H2,1-2H3;1H/q+1;/p-1.
What are the key properties of N-[3-(1H-imidazo[1,5-a]pyridin-1-ylium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide?
N-[3-(1H-imidazo[1,5-a]pyridin-1-ylium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide has a molecular weight of 646.71 g/mol, XLogP of 6.31, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-imidazo[1,5-a]pyridin-1-ylium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide is sourced from PubChem (CID 173347661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).