1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide

C45H76BrNO — CID 19067619

IUPAC1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1ccc(/C=C/c2cc[n+](CCCCCCCCCC)cc2)cc1.[Br-]
InChIInChI=1S/C45H76NO.BrH/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-42-47-45-35-33-43(34-36-45)31-32-44-37-40-46(41-38-44)39-29-27-25-12-10-8-6-4-2;/h31-38,40-41H,3-30,39,42H2,1-2H3;1H/q+1;/p-1/b32-31+;
InChIKeyJYEZTMPSYRDNNO-MRRLHAJBSA-M
MW727.01 g/mol
LogP11.49
Rot. Bonds33

About 1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide

1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide (PubChem CID 19067619) has the molecular formula C45H76BrNO and a molecular weight of 727.01 g/mol. Its IUPAC name is 1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide.

Molecular Properties

Compound Name1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide
PubChem CID19067619
Molecular FormulaC45H76BrNO
Molecular Weight727.01 g/mol
Exact Mass725.51
IUPAC Name1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1ccc(/C=C/c2cc[n+](CCCCCCCCCC)cc2)cc1.[Br-]
InChIInChI=1S/C45H76NO.BrH/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-42-47-45-35-33-43(34-36-45)31-32-44-37-40-46(41-38-44)39-29-27-25-12-10-8-6-4-2;/h31-38,40-41H,3-30,39,42H2,1-2H3;1H/q+1;/p-1/b32-31+;
InChIKeyJYEZTMPSYRDNNO-MRRLHAJBSA-M
XLogP11.49
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.01
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium
CID 100920114
1-octadecyl-4-[2-(4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium
CID 67810130
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
[4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]phenyl] acetate
CID 67809967
4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol
CID 76565841
1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 44630420
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423
1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide
CID 71348914
1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
4-[(E)-2-(4-decoxyphenyl)ethenyl]pyridine
CID 12055704
1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
CID 85447470

Frequently Asked Questions

What is the IUPAC name of 1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide?
The IUPAC name of 1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide (CID 19067619) is 1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide.
What is the SMILES notation for 1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide?
The canonical SMILES for 1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide is CCCCCCCCCCCCCCCCCCCCCCOc1ccc(/C=C/c2cc[n+](CCCCCCCCCC)cc2)cc1.[Br-].
What is the InChIKey of 1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide?
The InChIKey is JYEZTMPSYRDNNO-MRRLHAJBSA-M. The full InChI is InChI=1S/C45H76NO.BrH/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-42-47-45-35-33-43(34-36-45)31-32-44-37-40-46(41-38-44)39-29-27-25-12-10-8-6-4-2;/h31-38,40-41H,3-30,39,42H2,1-2H3;1H/q+1;/p-1/b32-31+;.
What are the key properties of 1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide?
1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide has a molecular weight of 727.01 g/mol, XLogP of 11.49, 33 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide is sourced from PubChem (CID 19067619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).