N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]propanamide bromide

C38H52BrN3O2 — CID 67805992

IUPACN-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]propanamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(C(=O)CC)c2cccc(Cc3[nH]cc4cccc[n+]34)c2)cc1.[Br-]
InChIInChI=1S/C38H51N3O2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-17-27-43-36-24-22-32(23-25-36)31-41(38(42)4-2)34-21-18-19-33(28-34)29-37-39-30-35-20-15-16-26-40(35)37;/h15-16,18-26,28,30H,3-14,17,27,29,31H2,1-2H3;1H
InChIKeyCBYBPWWHMKKRGX-UHFFFAOYSA-N
MW662.76 g/mol
LogP6.37
Rot. Bonds20

About N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]propanamide bromide

N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]propanamide bromide (PubChem CID 67805992) has the molecular formula C38H52BrN3O2 and a molecular weight of 662.76 g/mol. Its IUPAC name is N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]propanamide bromide.

Molecular Properties

Compound NameN-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]propanamide bromide
PubChem CID67805992
Molecular FormulaC38H52BrN3O2
Molecular Weight662.76 g/mol
Exact Mass661.32
IUPAC NameN-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]propanamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(C(=O)CC)c2cccc(Cc3[nH]cc4cccc[n+]34)c2)cc1.[Br-]
InChIInChI=1S/C38H51N3O2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-17-27-43-36-24-22-32(23-25-36)31-41(38(42)4-2)34-21-18-19-33(28-34)29-37-39-30-35-20-15-16-26-40(35)37;/h15-16,18-26,28,30H,3-14,17,27,29,31H2,1-2H3;1H
InChIKeyCBYBPWWHMKKRGX-UHFFFAOYSA-N
XLogP6.37
TPSA49.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide
CID 67806192
N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]acetamide bromide
CID 67806116
N-[(4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide
CID 19923082
N-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide
CID 10414650
N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]propanamide
CID 57136339
N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]propanamide
CID 19923483
N-[3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide
CID 173349070
N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide bromide
CID 19924344
N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide
CID 19924563
N-[4-(pyridin-1-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide
CID 19925429
N-[(3-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19925049
N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-dodecoxyphenyl)methyl]acetamide
CID 19925357

Frequently Asked Questions

What is the IUPAC name of N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]propanamide bromide?
The IUPAC name of N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]propanamide bromide (CID 67805992) is N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]propanamide bromide.
What is the SMILES notation for N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]propanamide bromide?
The canonical SMILES for N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]propanamide bromide is CCCCCCCCCCCCCCOc1ccc(CN(C(=O)CC)c2cccc(Cc3[nH]cc4cccc[n+]34)c2)cc1.[Br-].
What is the InChIKey of N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]propanamide bromide?
The InChIKey is CBYBPWWHMKKRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N3O2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-17-27-43-36-24-22-32(23-25-36)31-41(38(42)4-2)34-21-18-19-33(28-34)29-37-39-30-35-20-15-16-26-40(35)37;/h15-16,18-26,28,30H,3-14,17,27,29,31H2,1-2H3;1H.
What are the key properties of N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]propanamide bromide?
N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]propanamide bromide has a molecular weight of 662.76 g/mol, XLogP of 6.37, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]propanamide bromide is sourced from PubChem (CID 67805992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).