9-hydroxyimino-2-N,7-N-dioctadecylfluorene-2,7-disulfonamide

C49H83N3O5S2 — CID 21238299

IUPAC9-hydroxyimino-2-N,7-N-dioctadecylfluorene-2,7-disulfonamide
SMILESCCCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NCCCCCCCCCCCCCCCCCC)ccc1-2
InChIInChI=1S/C49H83N3O5S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-50-58(54,55)43-35-37-45-46-38-36-44(42-48(46)49(52-53)47(45)41-43)59(56,57)51-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38,41-42,50-51,53H,3-34,39-40H2,1-2H3
InChIKeyXDSQTCQRKSDFAP-UHFFFAOYSA-N
MW858.35 g/mol
LogP13.97
Rot. Bonds38

About 9-hydroxyimino-2-N,7-N-dioctadecylfluorene-2,7-disulfonamide

9-hydroxyimino-2-N,7-N-dioctadecylfluorene-2,7-disulfonamide (PubChem CID 21238299) has the molecular formula C49H83N3O5S2 and a molecular weight of 858.35 g/mol. Its IUPAC name is 9-hydroxyimino-2-N,7-N-dioctadecylfluorene-2,7-disulfonamide.

Molecular Properties

Compound Name9-hydroxyimino-2-N,7-N-dioctadecylfluorene-2,7-disulfonamide
PubChem CID21238299
Molecular FormulaC49H83N3O5S2
Molecular Weight858.35 g/mol
Exact Mass857.58
IUPAC Name9-hydroxyimino-2-N,7-N-dioctadecylfluorene-2,7-disulfonamide
SMILESCCCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NCCCCCCCCCCCCCCCCCC)ccc1-2
InChIInChI=1S/C49H83N3O5S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-50-58(54,55)43-35-37-45-46-38-36-44(42-48(46)49(52-53)47(45)41-43)59(56,57)51-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38,41-42,50-51,53H,3-34,39-40H2,1-2H3
InChIKeyXDSQTCQRKSDFAP-UHFFFAOYSA-N
XLogP13.97
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.35
LogP ≤ 513.97
H-Bond Donors ≤ 53
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N,7-N-dioctadecyl-9-oxofluorene-2,7-disulfonamide
CID 3417830
N-decyl-9,10-dioxoanthracene-2-sulfonamide
CID 18592937
N-dodecyl-6-hydroxynaphthalene-2-sulfonamide
CID 71346351
(9Z)-7-N-ethyl-9-hydroxyimino-2-N-(2,2,2-trifluoroethyl)fluorene-2,7-disulfonamide
CID 172964832
N-nonylnaphthalene-2-sulfonamide
CID 19681387
N-hexyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422191
5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311
3-amino-4-chloro-N-dodecylbenzenesulfonamide
CID 5086420
3-amino-4-hydroxy-N-pentylbenzenesulfonamide
CID 29051411
4-ethyl-N-hexylbenzenesulfonamide
CID 19681236
N-tridecylbenzenesulfonamide
CID 3514704
4-amino-N-octadecylbenzenesulfonamide;hydrochloride
CID 45050161

Frequently Asked Questions

What is the IUPAC name of 9-hydroxyimino-2-N,7-N-dioctadecylfluorene-2,7-disulfonamide?
The IUPAC name of 9-hydroxyimino-2-N,7-N-dioctadecylfluorene-2,7-disulfonamide (CID 21238299) is 9-hydroxyimino-2-N,7-N-dioctadecylfluorene-2,7-disulfonamide.
What is the SMILES notation for 9-hydroxyimino-2-N,7-N-dioctadecylfluorene-2,7-disulfonamide?
The canonical SMILES for 9-hydroxyimino-2-N,7-N-dioctadecylfluorene-2,7-disulfonamide is CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NCCCCCCCCCCCCCCCCCC)ccc1-2.
What is the InChIKey of 9-hydroxyimino-2-N,7-N-dioctadecylfluorene-2,7-disulfonamide?
The InChIKey is XDSQTCQRKSDFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H83N3O5S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-50-58(54,55)43-35-37-45-46-38-36-44(42-48(46)49(52-53)47(45)41-43)59(56,57)51-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38,41-42,50-51,53H,3-34,39-40H2,1-2H3.
What are the key properties of 9-hydroxyimino-2-N,7-N-dioctadecylfluorene-2,7-disulfonamide?
9-hydroxyimino-2-N,7-N-dioctadecylfluorene-2,7-disulfonamide has a molecular weight of 858.35 g/mol, XLogP of 13.97, 38 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxyimino-2-N,7-N-dioctadecylfluorene-2,7-disulfonamide is sourced from PubChem (CID 21238299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).