hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium

C32H55N4O+ — CID 5456

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IUPAChexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1
InChIInChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1
InChIKeyIOYZYMQFUSNATM-UHFFFAOYSA-N
MW511.82 g/mol
LogP8.05
Rot. Bonds22

About hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium

hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium (PubChem CID 5456) has the molecular formula C32H55N4O+ and a molecular weight of 511.82 g/mol. Its IUPAC name is hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium.

Molecular Properties

Compound Namehexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium
PubChem CID5456
Molecular FormulaC32H55N4O+
Molecular Weight511.82 g/mol
Exact Mass511.44
IUPAC Namehexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1
InChIInChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1
InChIKeyIOYZYMQFUSNATM-UHFFFAOYSA-N
XLogP8.05
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.82
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Pyrilamine
CID 4992
Piribedil
CID 4850
Thonzylamine
CID 5457
Thonzylamine Hydrochloride
CID 6136
Thonzonium Bromide
CID 11102
Piribedil Hydrochloride
CID 3038520
Pyrilamine hydrochloride
CID 80139
2,4-Pyrimidinediamine, 5-((4-methoxyphenyl)methyl)-
CID 88462
2-[4-(4-Methoxyphenyl)-1-piperazinyl]pyrimidine
CID 198995
5-(4-methoxyphenyl)-1-methyl-1H-imidazol-2-amine
CID 1132944
4-(Pyrimidin-2-yloxy)benzonitrile
CID 901072
2-[4-(2-Pyrimidinyloxy)phenyl]acetonitrile
CID 2764393

Frequently Asked Questions

What is the IUPAC name of hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium?
The IUPAC name of hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium (CID 5456) is hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium.
What is the SMILES notation for hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium?
The canonical SMILES for hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1.
What is the InChIKey of hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium?
The InChIKey is IOYZYMQFUSNATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1.
What are the key properties of hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium?
hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium has a molecular weight of 511.82 g/mol, XLogP of 8.05, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium is sourced from PubChem (CID 5456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).