7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonic acid

C28H41N3O6S — CID 163097350

IUPAC7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonic acid
SMILESCCCCCOC(C=CCC(CC(CC)c1ccc(OCN=C(N)N)cc1)S(=O)(=O)O)c1ccc(O)cc1
InChIInChI=1S/C28H41N3O6S/c1-3-5-6-18-36-27(23-10-14-24(32)15-11-23)9-7-8-26(38(33,34)35)19-21(4-2)22-12-16-25(17-13-22)37-20-31-28(29)30/h7,9-17,21,26-27,32H,3-6,8,18-20H2,1-2H3,(H4,29,30,31)(H,33,34,35)
InChIKeyKLFLWLYOHWLNLE-UHFFFAOYSA-N
MW547.72 g/mol
LogP5.04
Rot. Bonds17

About 7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonic acid

7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonic acid (PubChem CID 163097350) has the molecular formula C28H41N3O6S and a molecular weight of 547.72 g/mol. Its IUPAC name is 7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonic acid.

Molecular Properties

Compound Name7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonic acid
PubChem CID163097350
Molecular FormulaC28H41N3O6S
Molecular Weight547.72 g/mol
Exact Mass547.27
IUPAC Name7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonic acid
SMILESCCCCCOC(C=CCC(CC(CC)c1ccc(OCN=C(N)N)cc1)S(=O)(=O)O)c1ccc(O)cc1
InChIInChI=1S/C28H41N3O6S/c1-3-5-6-18-36-27(23-10-14-24(32)15-11-23)9-7-8-26(38(33,34)35)19-21(4-2)22-12-16-25(17-13-22)37-20-31-28(29)30/h7,9-17,21,26-27,32H,3-6,8,18-20H2,1-2H3,(H4,29,30,31)(H,33,34,35)
InChIKeyKLFLWLYOHWLNLE-UHFFFAOYSA-N
XLogP5.04
TPSA157.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium (E,1R,5S,7S)-7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonate
CID 163097351
2-[2-(4-pentoxyphenyl)butyl]propane-1,3-diamine
CID 83932541
4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol
CID 139680451
4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid
CID 158403719
4-octadecoxyphenol
CID 22179059
(3R,7R)-7-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-7-(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid
CID 163138503
1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
CID 101496849
2-[2-(4-pentoxyphenyl)ethyl]guanidine
CID 161155288
2-[2-(4-pentoxyphenyl)butyl]cyclopropane-1-carboxylic acid
CID 83932649
(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1S)-1-phenylhexoxy]phenyl]hept-5-ene-3-sulfonic acid
CID 162887994
1-[(Z)-hex-4-en-2-yl]-4-hexoxybenzene
CID 83932735
diethyl 2-[2-(4-heptoxyphenyl)pent-4-enyl]propanedioate
CID 67605035

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonic acid?
The IUPAC name of 7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonic acid (CID 163097350) is 7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonic acid.
What is the SMILES notation for 7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonic acid?
The canonical SMILES for 7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonic acid is CCCCCOC(C=CCC(CC(CC)c1ccc(OCN=C(N)N)cc1)S(=O)(=O)O)c1ccc(O)cc1.
What is the InChIKey of 7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonic acid?
The InChIKey is KLFLWLYOHWLNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O6S/c1-3-5-6-18-36-27(23-10-14-24(32)15-11-23)9-7-8-26(38(33,34)35)19-21(4-2)22-12-16-25(17-13-22)37-20-31-28(29)30/h7,9-17,21,26-27,32H,3-6,8,18-20H2,1-2H3,(H4,29,30,31)(H,33,34,35).
What are the key properties of 7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonic acid?
7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonic acid has a molecular weight of 547.72 g/mol, XLogP of 5.04, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonic acid is sourced from PubChem (CID 163097350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).