(2-acetyl-4-octoxyphenyl)iminoazanium;(2-butoxycarbonyl-4-octoxyphenyl)iminoazanium;[4-(dimethylamino)-2,5-diethoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-[4-(2-ethylhexanoyl)piperazin-1-yl]-2,5-dimethylphenyl]iminoazanium;(4-phenylphenyl)iminoazanium

C87H131N15O8+6 — CID 91053967

IUPAC(2-acetyl-4-octoxyphenyl)iminoazanium;(2-butoxycarbonyl-4-octoxyphenyl)iminoazanium;[4-(dimethylamino)-2,5-diethoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-[4-(2-ethylhexanoyl)piperazin-1-yl]-2,5-dimethylphenyl]iminoazanium;(4-phenylphenyl)iminoazanium
SMILESCCCCC(CC)C(=O)N1CCN(c2cc(C)c(N=[NH2+])cc2C)CC1.CCCCCCCCOc1ccc(N=[NH2+])c(C(=O)OCCCC)c1.CCCCCCCCOc1ccc(N=[NH2+])c(C(C)=O)c1.CCOc1cc(N(C)C)c(OCC)cc1N=[NH2+].Cc1ccc(N=[NH2+])c(C)c1.[NH2+]=Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H32N4O.C19H30N2O3.C16H24N2O2.C12H19N3O2.C12H10N2.C8H10N2/c1-5-7-8-17(6-2)20(25)24-11-9-23(10-12-24)19-14-15(3)18(22-21)13-16(19)4;1-3-5-7-8-9-10-14-23-16-11-12-18(21-20)17(15-16)19(22)24-13-6-4-2;1-3-4-5-6-7-8-11-20-14-9-10-16(18-17)15(12-14)13(2)19;1-5-16-11-8-10(15(3)4)12(17-6-2)7-9(11)14-13;13-14-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-6-3-4-8(10-9)7(2)5-6/h13-14,17,21H,5-12H2,1-4H3;11-12,15,20H,3-10,13-14H2,1-2H3;9-10,12,17H,3-8,11H2,1-2H3;7-8,13H,5-6H2,1-4H3;1-9,13H;3-5,9H,1-2H3/p+6
InChIKeySMRXFCHPHFKZGT-UHFFFAOYSA-T
MW1515.10 g/mol
LogP15.44
Rot. Bonds39

About (2-acetyl-4-octoxyphenyl)iminoazanium;(2-butoxycarbonyl-4-octoxyphenyl)iminoazanium;[4-(dimethylamino)-2,5-diethoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-[4-(2-ethylhexanoyl)piperazin-1-yl]-2,5-dimethylphenyl]iminoazanium;(4-phenylphenyl)iminoazanium

(2-acetyl-4-octoxyphenyl)iminoazanium;(2-butoxycarbonyl-4-octoxyphenyl)iminoazanium;[4-(dimethylamino)-2,5-diethoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-[4-(2-ethylhexanoyl)piperazin-1-yl]-2,5-dimethylphenyl]iminoazanium;(4-phenylphenyl)iminoazanium (PubChem CID 91053967) has the molecular formula C87H131N15O8+6 and a molecular weight of 1515.10 g/mol. Its IUPAC name is (2-acetyl-4-octoxyphenyl)iminoazanium;(2-butoxycarbonyl-4-octoxyphenyl)iminoazanium;[4-(dimethylamino)-2,5-diethoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-[4-(2-ethylhexanoyl)piperazin-1-yl]-2,5-dimethylphenyl]iminoazanium;(4-phenylphenyl)iminoazanium.

Molecular Properties

Compound Name(2-acetyl-4-octoxyphenyl)iminoazanium;(2-butoxycarbonyl-4-octoxyphenyl)iminoazanium;[4-(dimethylamino)-2,5-diethoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-[4-(2-ethylhexanoyl)piperazin-1-yl]-2,5-dimethylphenyl]iminoazanium;(4-phenylphenyl)iminoazanium
PubChem CID91053967
Molecular FormulaC87H131N15O8+6
Molecular Weight1515.10 g/mol
Exact Mass1514.03
IUPAC Name(2-acetyl-4-octoxyphenyl)iminoazanium;(2-butoxycarbonyl-4-octoxyphenyl)iminoazanium;[4-(dimethylamino)-2,5-diethoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-[4-(2-ethylhexanoyl)piperazin-1-yl]-2,5-dimethylphenyl]iminoazanium;(4-phenylphenyl)iminoazanium
SMILESCCCCC(CC)C(=O)N1CCN(c2cc(C)c(N=[NH2+])cc2C)CC1.CCCCCCCCOc1ccc(N=[NH2+])c(C(=O)OCCCC)c1.CCCCCCCCOc1ccc(N=[NH2+])c(C(C)=O)c1.CCOc1cc(N(C)C)c(OCC)cc1N=[NH2+].Cc1ccc(N=[NH2+])c(C)c1.[NH2+]=Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H32N4O.C19H30N2O3.C16H24N2O2.C12H19N3O2.C12H10N2.C8H10N2/c1-5-7-8-17(6-2)20(25)24-11-9-23(10-12-24)19-14-15(3)18(22-21)13-16(19)4;1-3-5-7-8-9-10-14-23-16-11-12-18(21-20)17(15-16)19(22)24-13-6-4-2;1-3-4-5-6-7-8-11-20-14-9-10-16(18-17)15(12-14)13(2)19;1-5-16-11-8-10(15(3)4)12(17-6-2)7-9(11)14-13;13-14-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-6-3-4-8(10-9)7(2)5-6/h13-14,17,21H,5-12H2,1-4H3;11-12,15,20H,3-10,13-14H2,1-2H3;9-10,12,17H,3-8,11H2,1-2H3;7-8,13H,5-6H2,1-4H3;1-9,13H;3-5,9H,1-2H3/p+6
InChIKeySMRXFCHPHFKZGT-UHFFFAOYSA-T
XLogP15.44
TPSA334.78 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds39
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001515.10
LogP ≤ 515.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze (2-acetyl-4-octoxyphenyl)iminoazanium;(2-butoxycarbonyl-4-octoxyphenyl)iminoazanium;[4-(dimethylamino)-2,5-diethoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-[4-(2-ethylhexanoyl)piperazin-1-yl]-2,5-dimethylphenyl]iminoazanium;(4-phenylphenyl)iminoazanium with MolForge

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Related Compounds

(2R)-1-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-2-ethylhexan-1-one
CID 92770846
[2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium
CID 20729269
2-ethyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]hexan-1-one
CID 17217120
(2,4-dimethylphenyl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 9415517
2-(dimethylamino)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 131907631
5-dodecoxy-2-phenylbenzoic acid
CID 23289015
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one
CID 108536117
1-(2-hexoxy-4-methylphenyl)ethanone
CID 60778715
1-butoxy-4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]benzene;1-chloro-4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]benzene;1-ethoxy-4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]benzene;1-hexoxy-4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]benzene;tris(1-(2-methoxyethoxy)-4-[4-(4-methylphenyl)phenyl]benzene);1-(2-methoxyethoxy)-4-[4-(4-pentoxyphenyl)phenyl]benzene;1-(2-methoxyethoxy)-4-[4-(4-propoxyphenyl)phenyl]benzene;2-methoxyethyl 4-(4-phenylphenyl)benzoate
CID 158901184
nonyl 2-(4-methylphenyl)benzoate
CID 90306403
ethyl 2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]benzoate
CID 113080764

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4-octoxyphenyl)iminoazanium;(2-butoxycarbonyl-4-octoxyphenyl)iminoazanium;[4-(dimethylamino)-2,5-diethoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-[4-(2-ethylhexanoyl)piperazin-1-yl]-2,5-dimethylphenyl]iminoazanium;(4-phenylphenyl)iminoazanium?
The IUPAC name of (2-acetyl-4-octoxyphenyl)iminoazanium;(2-butoxycarbonyl-4-octoxyphenyl)iminoazanium;[4-(dimethylamino)-2,5-diethoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-[4-(2-ethylhexanoyl)piperazin-1-yl]-2,5-dimethylphenyl]iminoazanium;(4-phenylphenyl)iminoazanium (CID 91053967) is (2-acetyl-4-octoxyphenyl)iminoazanium;(2-butoxycarbonyl-4-octoxyphenyl)iminoazanium;[4-(dimethylamino)-2,5-diethoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-[4-(2-ethylhexanoyl)piperazin-1-yl]-2,5-dimethylphenyl]iminoazanium;(4-phenylphenyl)iminoazanium.
What is the SMILES notation for (2-acetyl-4-octoxyphenyl)iminoazanium;(2-butoxycarbonyl-4-octoxyphenyl)iminoazanium;[4-(dimethylamino)-2,5-diethoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-[4-(2-ethylhexanoyl)piperazin-1-yl]-2,5-dimethylphenyl]iminoazanium;(4-phenylphenyl)iminoazanium?
The canonical SMILES for (2-acetyl-4-octoxyphenyl)iminoazanium;(2-butoxycarbonyl-4-octoxyphenyl)iminoazanium;[4-(dimethylamino)-2,5-diethoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-[4-(2-ethylhexanoyl)piperazin-1-yl]-2,5-dimethylphenyl]iminoazanium;(4-phenylphenyl)iminoazanium is CCCCC(CC)C(=O)N1CCN(c2cc(C)c(N=[NH2+])cc2C)CC1.CCCCCCCCOc1ccc(N=[NH2+])c(C(=O)OCCCC)c1.CCCCCCCCOc1ccc(N=[NH2+])c(C(C)=O)c1.CCOc1cc(N(C)C)c(OCC)cc1N=[NH2+].Cc1ccc(N=[NH2+])c(C)c1.[NH2+]=Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2-acetyl-4-octoxyphenyl)iminoazanium;(2-butoxycarbonyl-4-octoxyphenyl)iminoazanium;[4-(dimethylamino)-2,5-diethoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-[4-(2-ethylhexanoyl)piperazin-1-yl]-2,5-dimethylphenyl]iminoazanium;(4-phenylphenyl)iminoazanium?
The InChIKey is SMRXFCHPHFKZGT-UHFFFAOYSA-T. The full InChI is InChI=1S/C20H32N4O.C19H30N2O3.C16H24N2O2.C12H19N3O2.C12H10N2.C8H10N2/c1-5-7-8-17(6-2)20(25)24-11-9-23(10-12-24)19-14-15(3)18(22-21)13-16(19)4;1-3-5-7-8-9-10-14-23-16-11-12-18(21-20)17(15-16)19(22)24-13-6-4-2;1-3-4-5-6-7-8-11-20-14-9-10-16(18-17)15(12-14)13(2)19;1-5-16-11-8-10(15(3)4)12(17-6-2)7-9(11)14-13;13-14-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-6-3-4-8(10-9)7(2)5-6/h13-14,17,21H,5-12H2,1-4H3;11-12,15,20H,3-10,13-14H2,1-2H3;9-10,12,17H,3-8,11H2,1-2H3;7-8,13H,5-6H2,1-4H3;1-9,13H;3-5,9H,1-2H3/p+6.
What are the key properties of (2-acetyl-4-octoxyphenyl)iminoazanium;(2-butoxycarbonyl-4-octoxyphenyl)iminoazanium;[4-(dimethylamino)-2,5-diethoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-[4-(2-ethylhexanoyl)piperazin-1-yl]-2,5-dimethylphenyl]iminoazanium;(4-phenylphenyl)iminoazanium?
(2-acetyl-4-octoxyphenyl)iminoazanium;(2-butoxycarbonyl-4-octoxyphenyl)iminoazanium;[4-(dimethylamino)-2,5-diethoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-[4-(2-ethylhexanoyl)piperazin-1-yl]-2,5-dimethylphenyl]iminoazanium;(4-phenylphenyl)iminoazanium has a molecular weight of 1515.10 g/mol, XLogP of 15.44, 39 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-4-octoxyphenyl)iminoazanium;(2-butoxycarbonyl-4-octoxyphenyl)iminoazanium;[4-(dimethylamino)-2,5-diethoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-[4-(2-ethylhexanoyl)piperazin-1-yl]-2,5-dimethylphenyl]iminoazanium;(4-phenylphenyl)iminoazanium is sourced from PubChem (CID 91053967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).