butan-2-yl-[2-[4-[(Z)-1,2-diphenylethenyl]phenoxy]ethyl]azanium chloride

C26H30ClNO — CID 6432920

IUPACbutan-2-yl-[2-[4-[(Z)-1,2-diphenylethenyl]phenoxy]ethyl]azanium chloride
SMILESCCC(C)[NH2+]CCOc1ccc(/C(=C\c2ccccc2)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C26H29NO.ClH/c1-3-21(2)27-18-19-28-25-16-14-24(15-17-25)26(23-12-8-5-9-13-23)20-22-10-6-4-7-11-22;/h4-17,20-21,27H,3,18-19H2,1-2H3;1H/b26-20-;
InChIKeyYNFDWJYKPFQALU-QUIVHVOCSA-N
MW407.99 g/mol
LogP2.02
Rot. Bonds9

About butan-2-yl-[2-[4-[(Z)-1,2-diphenylethenyl]phenoxy]ethyl]azanium chloride

butan-2-yl-[2-[4-[(Z)-1,2-diphenylethenyl]phenoxy]ethyl]azanium chloride (PubChem CID 6432920) has the molecular formula C26H30ClNO and a molecular weight of 407.99 g/mol. Its IUPAC name is butan-2-yl-[2-[4-[(Z)-1,2-diphenylethenyl]phenoxy]ethyl]azanium chloride.

Molecular Properties

Compound Namebutan-2-yl-[2-[4-[(Z)-1,2-diphenylethenyl]phenoxy]ethyl]azanium chloride
PubChem CID6432920
Molecular FormulaC26H30ClNO
Molecular Weight407.99 g/mol
Exact Mass407.20
IUPAC Namebutan-2-yl-[2-[4-[(Z)-1,2-diphenylethenyl]phenoxy]ethyl]azanium chloride
SMILESCCC(C)[NH2+]CCOc1ccc(/C(=C\c2ccccc2)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C26H29NO.ClH/c1-3-21(2)27-18-19-28-25-16-14-24(15-17-25)26(23-12-8-5-9-13-23)20-22-10-6-4-7-11-22;/h4-17,20-21,27H,3,18-19H2,1-2H3;1H/b26-20-;
InChIKeyYNFDWJYKPFQALU-QUIVHVOCSA-N
XLogP2.02
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,2-diphenylethenyl)phenoxy]ethyl-diethylazanium chloride
CID 53446924
1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene
CID 102046823
2-[4-[(E)-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine
CID 71776885
CID 173126547
CID 173126547
[(2S)-butan-2-yl]-[2-[2-(4-methoxycarbonylphenoxy)ethoxy]ethyl]azanium
CID 2184785
1-[(Z)-1,2-diphenylethenyl]-4-[4-[(Z)-1,2-diphenylethenyl]phenyl]benzene
CID 173002469
[(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium
CID 2182560
1-(1,2-diphenylethenyl)-4-phenylbenzene
CID 54005685
3-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol
CID 59739338
[(2S)-butan-2-yl]-[3-(4-iodophenoxy)propyl]azanium
CID 2181983
4-[(E)-2-(4-methoxyphenyl)-2-phenylethenyl]-N-[4-[4-(N-[4-[(E)-2-(4-methoxyphenyl)-2-phenylethenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 163442886
1-chloro-4-(1,2-diphenylethenyl)benzene
CID 58695106

Frequently Asked Questions

What is the IUPAC name of butan-2-yl-[2-[4-[(Z)-1,2-diphenylethenyl]phenoxy]ethyl]azanium chloride?
The IUPAC name of butan-2-yl-[2-[4-[(Z)-1,2-diphenylethenyl]phenoxy]ethyl]azanium chloride (CID 6432920) is butan-2-yl-[2-[4-[(Z)-1,2-diphenylethenyl]phenoxy]ethyl]azanium chloride.
What is the SMILES notation for butan-2-yl-[2-[4-[(Z)-1,2-diphenylethenyl]phenoxy]ethyl]azanium chloride?
The canonical SMILES for butan-2-yl-[2-[4-[(Z)-1,2-diphenylethenyl]phenoxy]ethyl]azanium chloride is CCC(C)[NH2+]CCOc1ccc(/C(=C\c2ccccc2)c2ccccc2)cc1.[Cl-].
What is the InChIKey of butan-2-yl-[2-[4-[(Z)-1,2-diphenylethenyl]phenoxy]ethyl]azanium chloride?
The InChIKey is YNFDWJYKPFQALU-QUIVHVOCSA-N. The full InChI is InChI=1S/C26H29NO.ClH/c1-3-21(2)27-18-19-28-25-16-14-24(15-17-25)26(23-12-8-5-9-13-23)20-22-10-6-4-7-11-22;/h4-17,20-21,27H,3,18-19H2,1-2H3;1H/b26-20-;.
What are the key properties of butan-2-yl-[2-[4-[(Z)-1,2-diphenylethenyl]phenoxy]ethyl]azanium chloride?
butan-2-yl-[2-[4-[(Z)-1,2-diphenylethenyl]phenoxy]ethyl]azanium chloride has a molecular weight of 407.99 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl-[2-[4-[(Z)-1,2-diphenylethenyl]phenoxy]ethyl]azanium chloride is sourced from PubChem (CID 6432920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).