ethyl-(3-ethyl-4,5-dioctylphenyl)imino-[1-(3-hexylphenyl)prop-1-en-2-yl]azanium

C41H67N2+ — CID 90757792

IUPACethyl-(3-ethyl-4,5-dioctylphenyl)imino-[1-(3-hexylphenyl)prop-1-en-2-yl]azanium
SMILESCCCCCCCCc1cc(/N=[N+](\CC)C(C)=Cc2cccc(CCCCCC)c2)cc(CC)c1CCCCCCCC
InChIInChI=1S/C41H67N2/c1-7-12-15-18-20-23-29-39-34-40(33-38(10-4)41(39)30-24-21-19-16-13-8-2)42-43(11-5)35(6)31-37-28-25-27-36(32-37)26-22-17-14-9-3/h25,27-28,31-34H,7-24,26,29-30H2,1-6H3/q+1/b35-31?,43-42+
InChIKeyIXJIKSGEUHAOJD-UZIBPGFFSA-N
MW588.00 g/mol
LogP13.35
Rot. Bonds24

About ethyl-(3-ethyl-4,5-dioctylphenyl)imino-[1-(3-hexylphenyl)prop-1-en-2-yl]azanium

ethyl-(3-ethyl-4,5-dioctylphenyl)imino-[1-(3-hexylphenyl)prop-1-en-2-yl]azanium (PubChem CID 90757792) has the molecular formula C41H67N2+ and a molecular weight of 588.00 g/mol. Its IUPAC name is ethyl-(3-ethyl-4,5-dioctylphenyl)imino-[1-(3-hexylphenyl)prop-1-en-2-yl]azanium.

Molecular Properties

Compound Nameethyl-(3-ethyl-4,5-dioctylphenyl)imino-[1-(3-hexylphenyl)prop-1-en-2-yl]azanium
PubChem CID90757792
Molecular FormulaC41H67N2+
Molecular Weight588.00 g/mol
Exact Mass587.53
IUPAC Nameethyl-(3-ethyl-4,5-dioctylphenyl)imino-[1-(3-hexylphenyl)prop-1-en-2-yl]azanium
SMILESCCCCCCCCc1cc(/N=[N+](\CC)C(C)=Cc2cccc(CCCCCC)c2)cc(CC)c1CCCCCCCC
InChIInChI=1S/C41H67N2/c1-7-12-15-18-20-23-29-39-34-40(33-38(10-4)41(39)30-24-21-19-16-13-8-2)42-43(11-5)35(6)31-37-28-25-27-36(32-37)26-22-17-14-9-3/h25,27-28,31-34H,7-24,26,29-30H2,1-6H3/q+1/b35-31?,43-42+
InChIKeyIXJIKSGEUHAOJD-UZIBPGFFSA-N
XLogP13.35
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.00
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dibutyl-5-ethylphenyl)prop-1-en-2-yl-(3,4-dibutyl-5-methylphenyl)imino-methylazanium
CID 90703603
(3,5-dibutyl-4-methylphenyl)imino-[1-(3-hexyl-5-methylphenyl)prop-1-en-2-yl]-methylazanium
CID 91226310
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene
CID 87820169
1-(3,4-dihexylphenyl)but-1-en-2-yl-ethyl-(3,4,5-triphenylphenyl)iminoazanium
CID 91114922
(3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium
CID 91802398
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
6-[3-(2,2-dibromoethenyl)phenyl]hexan-2-one
CID 122606761
2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine
CID 87822842
1,3-di(tetradecyl)benzene
CID 91053224
5-butyl-1,2,3-tridodecylbenzene
CID 91450595
5-ethyl-1,2,3-tri(tetracosyl)benzene
CID 90881176

Frequently Asked Questions

What is the IUPAC name of ethyl-(3-ethyl-4,5-dioctylphenyl)imino-[1-(3-hexylphenyl)prop-1-en-2-yl]azanium?
The IUPAC name of ethyl-(3-ethyl-4,5-dioctylphenyl)imino-[1-(3-hexylphenyl)prop-1-en-2-yl]azanium (CID 90757792) is ethyl-(3-ethyl-4,5-dioctylphenyl)imino-[1-(3-hexylphenyl)prop-1-en-2-yl]azanium.
What is the SMILES notation for ethyl-(3-ethyl-4,5-dioctylphenyl)imino-[1-(3-hexylphenyl)prop-1-en-2-yl]azanium?
The canonical SMILES for ethyl-(3-ethyl-4,5-dioctylphenyl)imino-[1-(3-hexylphenyl)prop-1-en-2-yl]azanium is CCCCCCCCc1cc(/N=[N+](\CC)C(C)=Cc2cccc(CCCCCC)c2)cc(CC)c1CCCCCCCC.
What is the InChIKey of ethyl-(3-ethyl-4,5-dioctylphenyl)imino-[1-(3-hexylphenyl)prop-1-en-2-yl]azanium?
The InChIKey is IXJIKSGEUHAOJD-UZIBPGFFSA-N. The full InChI is InChI=1S/C41H67N2/c1-7-12-15-18-20-23-29-39-34-40(33-38(10-4)41(39)30-24-21-19-16-13-8-2)42-43(11-5)35(6)31-37-28-25-27-36(32-37)26-22-17-14-9-3/h25,27-28,31-34H,7-24,26,29-30H2,1-6H3/q+1/b35-31?,43-42+.
What are the key properties of ethyl-(3-ethyl-4,5-dioctylphenyl)imino-[1-(3-hexylphenyl)prop-1-en-2-yl]azanium?
ethyl-(3-ethyl-4,5-dioctylphenyl)imino-[1-(3-hexylphenyl)prop-1-en-2-yl]azanium has a molecular weight of 588.00 g/mol, XLogP of 13.35, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(3-ethyl-4,5-dioctylphenyl)imino-[1-(3-hexylphenyl)prop-1-en-2-yl]azanium is sourced from PubChem (CID 90757792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).