sodium (E,1R,5S,7S)-7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonate

C28H40N3NaO6S — CID 163097351

IUPACsodium (E,1R,5S,7S)-7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonate
SMILESCCCCCO[C@H](/C=C/C[C@@H](C[C@H](CC)c1ccc(OCN=C(N)N)cc1)S(=O)(=O)[O-])c1ccc(O)cc1.[Na+]
InChIInChI=1S/C28H41N3O6S.Na/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);/q;+1/p-1/b9-7+;/t21-,26-,27+;/m0./s1
InChIKeyZCFVZDGTOSIWRN-QABKDDRLSA-M
MW569.70 g/mol
LogP1.70
Rot. Bonds17

About sodium (E,1R,5S,7S)-7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonate

sodium (E,1R,5S,7S)-7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonate (PubChem CID 163097351) has the molecular formula C28H40N3NaO6S and a molecular weight of 569.70 g/mol. Its IUPAC name is sodium (E,1R,5S,7S)-7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonate.

Molecular Properties

Compound Namesodium (E,1R,5S,7S)-7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonate
PubChem CID163097351
Molecular FormulaC28H40N3NaO6S
Molecular Weight569.70 g/mol
Exact Mass569.25
IUPAC Namesodium (E,1R,5S,7S)-7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonate
SMILESCCCCCO[C@H](/C=C/C[C@@H](C[C@H](CC)c1ccc(OCN=C(N)N)cc1)S(=O)(=O)[O-])c1ccc(O)cc1.[Na+]
InChIInChI=1S/C28H41N3O6S.Na/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);/q;+1/p-1/b9-7+;/t21-,26-,27+;/m0./s1
InChIKeyZCFVZDGTOSIWRN-QABKDDRLSA-M
XLogP1.70
TPSA160.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonic acid
CID 163097350
2-[2-(4-pentoxyphenyl)butyl]propane-1,3-diamine
CID 83932541
4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol
CID 139680451
4-octadecoxyphenol
CID 22179059
2-[2-(4-pentoxyphenyl)butyl]cyclopropane-1-carboxylic acid
CID 83932649
sodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate
CID 20717984
4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid
CID 158403719
1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
CID 101496849
2-[2-(4-pentoxyphenyl)ethyl]guanidine
CID 161155288
methyl 2-(4-pentoxyphenyl)propanoate
CID 69403046
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
1-[(Z)-hex-4-en-2-yl]-4-hexoxybenzene
CID 83932735

Frequently Asked Questions

What is the IUPAC name of sodium (E,1R,5S,7S)-7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonate?
The IUPAC name of sodium (E,1R,5S,7S)-7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonate (CID 163097351) is sodium (E,1R,5S,7S)-7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonate.
What is the SMILES notation for sodium (E,1R,5S,7S)-7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonate?
The canonical SMILES for sodium (E,1R,5S,7S)-7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonate is CCCCCO[C@H](/C=C/C[C@@H](C[C@H](CC)c1ccc(OCN=C(N)N)cc1)S(=O)(=O)[O-])c1ccc(O)cc1.[Na+].
What is the InChIKey of sodium (E,1R,5S,7S)-7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonate?
The InChIKey is ZCFVZDGTOSIWRN-QABKDDRLSA-M. The full InChI is InChI=1S/C28H41N3O6S.Na/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);/q;+1/p-1/b9-7+;/t21-,26-,27+;/m0./s1.
What are the key properties of sodium (E,1R,5S,7S)-7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonate?
sodium (E,1R,5S,7S)-7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonate has a molecular weight of 569.70 g/mol, XLogP of 1.70, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,1R,5S,7S)-7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonate is sourced from PubChem (CID 163097351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).