trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid

C30H41Na3O10S3 — CID 173013325

IUPACtrisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid
SMILESCCCCCCCCCCCCCCOc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C30H38O10S3.3Na.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-40-25-19-26(41(31,32)33)22-16-17-24-28(43(37,38)39)20-27(42(34,35)36)23-15-14-21(25)29(22)30(23)24;;;;;;/h14-17,19-20H,2-13,18H2,1H3,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;;;;/q;3*+1;3*-1
InChIKeyKLYNLIGAWIBUQF-UHFFFAOYSA-N
MW726.82 g/mol
LogP-1.25
Rot. Bonds17

About trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid

trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid (PubChem CID 173013325) has the molecular formula C30H41Na3O10S3 and a molecular weight of 726.82 g/mol. Its IUPAC name is trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Nametrisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid
PubChem CID173013325
Molecular FormulaC30H41Na3O10S3
Molecular Weight726.82 g/mol
Exact Mass726.16
IUPAC Nametrisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid
SMILESCCCCCCCCCCCCCCOc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C30H38O10S3.3Na.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-40-25-19-26(41(31,32)33)22-16-17-24-28(43(37,38)39)20-27(42(34,35)36)23-15-14-21(25)29(22)30(23)24;;;;;;/h14-17,19-20H,2-13,18H2,1H3,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;;;;/q;3*+1;3*-1
InChIKeyKLYNLIGAWIBUQF-UHFFFAOYSA-N
XLogP-1.25
TPSA172.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.82
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-hexadecoxypyrene-1,3,6-trisulfonate
CID 4520051
CID 131866208
CID 131866208
8-undecanoyloxypyrene-1,3,6-trisulfonic acid
CID 169178866
3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt
CID 131866207
8-hexanoyloxypyrene-1,3,6-trisulfonic acid
CID 169178861
5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401
3,4,5-tridodecoxybenzenesulfonic acid
CID 102452900
2-octadecoxybenzenesulfonic acid
CID 154123523
1-dodecoxycoronene
CID 137441070
5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
CID 54274624
2,4-dibutoxybenzenesulfonic acid
CID 23120668
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063

Frequently Asked Questions

What is the IUPAC name of trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid?
The IUPAC name of trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid (CID 173013325) is trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid.
What is the SMILES notation for trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid?
The canonical SMILES for trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid is CCCCCCCCCCCCCCOc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43.[H-].[H-].[H-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid?
The InChIKey is KLYNLIGAWIBUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O10S3.3Na.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-40-25-19-26(41(31,32)33)22-16-17-24-28(43(37,38)39)20-27(42(34,35)36)23-15-14-21(25)29(22)30(23)24;;;;;;/h14-17,19-20H,2-13,18H2,1H3,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;;;;/q;3*+1;3*-1.
What are the key properties of trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid?
trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid has a molecular weight of 726.82 g/mol, XLogP of -1.25, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid is sourced from PubChem (CID 173013325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).